Molecule SMILES: CC1C(O)CC2(C)CN12
Rotational constants A, B, C (GHz): 2.69109, 1.44736, 1.19289
Dipole moment mu (Debye): 2.4079
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1155.8102
Zero-point vibrational energy (Hartree): 0.194204
Internal energy at 0 K (Hartree): -404.341573
Internal energy at 298.15 K (Hartree): -404.332436
Enthalpy at 298.15 K (Hartree): -404.331492
Free energy at 298.15 K (Hartree): -404.374561
Heat capacity at 298.15 K (cal/mol K): 36.024
Atomization energy at 0 K (kcal/mol): -2047.04730962
Atomization energy at 298.15 K (kcal/mol): -2060.866312818
Atomization enthalpy at 298.15 K (kcal/mol): -2073.314208851
Atomization free energy at 298.15 K (kcal/mol): -1898.1281287581