Molecule SMILES: CC(=O)C12C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.89872, 1.43151, 1.2298
Dipole moment mu (Debye): 2.7394
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1015.7654
Zero-point vibrational energy (Hartree): 0.122697
Internal energy at 0 K (Hartree): -400.642927
Internal energy at 298.15 K (Hartree): -400.635296
Enthalpy at 298.15 K (Hartree): -400.634352
Free energy at 298.15 K (Hartree): -400.675596
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1609.6685165481
Atomization energy at 298.15 K (kcal/mol): -1619.101231836
Atomization enthalpy at 298.15 K (kcal/mol): -1627.991151839
Atomization free energy at 298.15 K (kcal/mol): -1500.662045631