Molecule SMILES: CN(C=O)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.1862, 1.34494, 1.11559
Dipole moment mu (Debye): 3.7799
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1204.0765
Zero-point vibrational energy (Hartree): 0.168243
Internal energy at 0 K (Hartree): -440.288438
Internal energy at 298.15 K (Hartree): -440.278197
Enthalpy at 298.15 K (Hartree): -440.277253
Free energy at 298.15 K (Hartree): -440.323567
Heat capacity at 298.15 K (cal/mol K): 37.057
Atomization energy at 0 K (kcal/mol): -1877.371386056
Atomization energy at 298.15 K (kcal/mol): -1888.719886321
Atomization enthalpy at 298.15 K (kcal/mol): -1899.981790344
Atomization free energy at 298.15 K (kcal/mol): -1742.910640063