Molecule SMILES: CC12CCC1C(O)C2
Rotational constants A, B, C (GHz): 3.28864, 1.8601, 1.47758
Dipole moment mu (Debye): 1.3557
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 935.2326
Zero-point vibrational energy (Hartree): 0.17705
Internal energy at 0 K (Hartree): -348.982143
Internal energy at 298.15 K (Hartree): -348.974102
Enthalpy at 298.15 K (Hartree): -348.973158
Free energy at 298.15 K (Hartree): -349.014187
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1874.2965919561
Atomization energy at 298.15 K (kcal/mol): -1887.0262395301
Atomization enthalpy at 298.15 K (kcal/mol): -1898.288771062
Atomization free energy at 298.15 K (kcal/mol): -1740.9057488081