Molecule SMILES: CC1C2CC2C2CC12O
Rotational constants A, B, C (GHz): 2.35789, 1.77726, 1.31413
Dipole moment mu (Debye): 1.0481
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1057.1835
Zero-point vibrational energy (Hartree): 0.183193
Internal energy at 0 K (Hartree): -387.069167
Internal energy at 298.15 K (Hartree): -387.0609
Enthalpy at 298.15 K (Hartree): -387.059956
Free energy at 298.15 K (Hartree): -387.101274
Heat capacity at 298.15 K (cal/mol K): 33.862
Atomization energy at 0 K (kcal/mol): -2025.0568842241
Atomization energy at 298.15 K (kcal/mol): -2038.5338950171
Atomization enthalpy at 298.15 K (kcal/mol): -2050.388795045
Atomization free energy at 298.15 K (kcal/mol): -1882.5784557381