Molecule SMILES: CC1(O)C2C1C1(C)CN21
Rotational constants A, B, C (GHz): 3.31096, 1.31475, 1.18593
Dipole moment mu (Debye): 1.5219
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1142.4445
Zero-point vibrational energy (Hartree): 0.168844
Internal energy at 0 K (Hartree): -403.060181
Internal energy at 298.15 K (Hartree): -403.051334
Enthalpy at 298.15 K (Hartree): -403.05039
Free energy at 298.15 K (Hartree): -403.092815
Heat capacity at 298.15 K (cal/mol K): 35.108
Atomization energy at 0 K (kcal/mol): -1870.8139170061
Atomization energy at 298.15 K (kcal/mol): -1883.037792326
Atomization enthalpy at 298.15 K (kcal/mol): -1894.299696349
Atomization free energy at 298.15 K (kcal/mol): -1735.04355973