Molecule SMILES: CC12CCC1CC2=O
Rotational constants A, B, C (GHz): 2.84587, 2.16202, 1.66574
Dipole moment mu (Debye): 2.7855
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 864.2647
Zero-point vibrational energy (Hartree): 0.153142
Internal energy at 0 K (Hartree): -347.805974
Internal energy at 298.15 K (Hartree): -347.798227
Enthalpy at 298.15 K (Hartree): -347.797283
Free energy at 298.15 K (Hartree): -347.838128
Heat capacity at 298.15 K (cal/mol K): 29.276
Atomization energy at 0 K (kcal/mol): -1764.091578849
Atomization energy at 298.15 K (kcal/mol): -1775.2286085811
Atomization enthalpy at 298.15 K (kcal/mol): -1785.305148103
Atomization free energy at 298.15 K (kcal/mol): -1644.140723463