Molecule SMILES: CC1C2CCC(C2)C1O
Rotational constants A, B, C (GHz): 2.20799, 1.78197, 1.4713
Dipole moment mu (Debye): 1.3044
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1053.118
Zero-point vibrational energy (Hartree): 0.209123
Internal energy at 0 K (Hartree): -388.315202
Internal energy at 298.15 K (Hartree): -388.307027
Enthalpy at 298.15 K (Hartree): -388.306083
Free energy at 298.15 K (Hartree): -388.34738
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -2179.1034411251
Atomization energy at 298.15 K (kcal/mol): -2194.4152882341
Atomization enthalpy at 298.15 K (kcal/mol): -2207.456180272
Atomization free energy at 298.15 K (kcal/mol): -2023.2986040061