Molecule SMILES: CC1(CO)NC1CO
Rotational constants A, B, C (GHz): 4.59666, 1.07975, 0.99669
Dipole moment mu (Debye): 2.2118
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1207.7031
Zero-point vibrational energy (Hartree): 0.164192
Internal energy at 0 K (Hartree): -402.16286
Internal energy at 298.15 K (Hartree): -402.15342
Enthalpy at 298.15 K (Hartree): -402.152475
Free energy at 298.15 K (Hartree): -402.197478
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1702.4181118021
Atomization energy at 298.15 K (kcal/mol): -1713.380066523
Atomization enthalpy at 298.15 K (kcal/mol): -1724.048974541
Atomization free energy at 298.15 K (kcal/mol): -1576.763827115