Molecule SMILES: CC1(C)C(CO)N1C=O
Rotational constants A, B, C (GHz): 1.84357, 1.44725, 0.95596
Dipole moment mu (Debye): 4.4785
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1300.9094
Zero-point vibrational energy (Hartree): 0.168212
Internal energy at 0 K (Hartree): -440.284682
Internal energy at 298.15 K (Hartree): -440.274401
Enthalpy at 298.15 K (Hartree): -440.273457
Free energy at 298.15 K (Hartree): -440.319999
Heat capacity at 298.15 K (cal/mol K): 36.842
Atomization energy at 0 K (kcal/mol): -1875.014462252
Atomization energy at 298.15 K (kcal/mol): -1886.3378621571
Atomization enthalpy at 298.15 K (kcal/mol): -1897.5997661801
Atomization free energy at 298.15 K (kcal/mol): -1740.6716879511