Molecule SMILES: CC1CC11CC=CC1=O
Rotational constants A, B, C (GHz): 2.6132, 1.50288, 1.12724
Dipole moment mu (Debye): 3.5066
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1134.7606
Zero-point vibrational energy (Hartree): 0.159734
Internal energy at 0 K (Hartree): -385.925329
Internal energy at 298.15 K (Hartree): -385.917077
Enthalpy at 298.15 K (Hartree): -385.916133
Free energy at 298.15 K (Hartree): -385.958076
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1935.139864596
Atomization energy at 298.15 K (kcal/mol): -1946.8491825361
Atomization enthalpy at 298.15 K (kcal/mol): -1957.518090554
Atomization free energy at 298.15 K (kcal/mol): -1806.4340036421