Molecule SMILES: CN1C2CC1C2C(C)=O
Rotational constants A, B, C (GHz): 2.65211, 1.35475, 1.22667
Dipole moment mu (Debye): 2.4857
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1138.2017
Zero-point vibrational energy (Hartree): 0.169026
Internal energy at 0 K (Hartree): -403.080068
Internal energy at 298.15 K (Hartree): -403.0711
Enthalpy at 298.15 K (Hartree): -403.070156
Free energy at 298.15 K (Hartree): -403.113912
Heat capacity at 298.15 K (cal/mol K): 33.646
Atomization energy at 0 K (kcal/mol): -1883.293188489
Atomization energy at 298.15 K (kcal/mol): -1895.4411352201
Atomization enthalpy at 298.15 K (kcal/mol): -1906.703039243
Atomization free energy at 298.15 K (kcal/mol): -1748.2821171031