Molecule SMILES: CC(=O)C12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.78489, 1.457, 1.24444
Dipole moment mu (Debye): 2.2708
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1007.8952
Zero-point vibrational energy (Hartree): 0.122543
Internal energy at 0 K (Hartree): -400.644246
Internal energy at 298.15 K (Hartree): -400.636578
Enthalpy at 298.15 K (Hartree): -400.635634
Free energy at 298.15 K (Hartree): -400.677066
Heat capacity at 298.15 K (cal/mol K): 28.645
Atomization energy at 0 K (kcal/mol): -1610.4962009191
Atomization energy at 298.15 K (kcal/mol): -1619.905698374
Atomization enthalpy at 298.15 K (kcal/mol): -1628.795618377
Atomization free energy at 298.15 K (kcal/mol): -1501.5844838611