Molecule SMILES: CN1C2CC1C2(C)C=O
Rotational constants A, B, C (GHz): 2.93194, 1.43741, 1.14168
Dipole moment mu (Debye): 2.5163
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1126.0806
Zero-point vibrational energy (Hartree): 0.168753
Internal energy at 0 K (Hartree): -403.061288
Internal energy at 298.15 K (Hartree): -403.052269
Enthalpy at 298.15 K (Hartree): -403.051325
Free energy at 298.15 K (Hartree): -403.094905
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -1871.508569469
Atomization energy at 298.15 K (kcal/mol): -1883.6245132411
Atomization enthalpy at 298.15 K (kcal/mol): -1894.886417264
Atomization free energy at 298.15 K (kcal/mol): -1736.35505354