Molecule SMILES: CC12CN3C(C13)C2CO
Rotational constants A, B, C (GHz): 2.61341, 1.41129, 1.14529
Dipole moment mu (Debye): 1.3212
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1145.599
Zero-point vibrational energy (Hartree): 0.170958
Internal energy at 0 K (Hartree): -403.074595
Internal energy at 298.15 K (Hartree): -403.066092
Enthalpy at 298.15 K (Hartree): -403.065148
Free energy at 298.15 K (Hartree): -403.107727
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1879.858831732
Atomization energy at 298.15 K (kcal/mol): -1892.2985701481
Atomization enthalpy at 298.15 K (kcal/mol): -1903.560474171
Atomization free energy at 298.15 K (kcal/mol): -1744.400973938