Molecule SMILES: CN1C(=O)CC1(C)C=O
Rotational constants A, B, C (GHz): 2.69982, 1.21652, 1.10112
Dipole moment mu (Debye): 1.5874
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1178.2389
Zero-point vibrational energy (Hartree): 0.144893
Internal energy at 0 K (Hartree): -439.123008
Internal energy at 298.15 K (Hartree): -439.113339
Enthalpy at 298.15 K (Hartree): -439.112395
Free energy at 298.15 K (Hartree): -439.157882
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -1773.9051921001
Atomization energy at 298.15 K (kcal/mol): -1783.835522025
Atomization enthalpy at 298.15 K (kcal/mol): -1793.911434038
Atomization free energy at 298.15 K (kcal/mol): -1652.655393084