Molecule SMILES: COC1CC=CCC1C
Rotational constants A, B, C (GHz): 2.56302, 1.27874, 1.03051
Dipole moment mu (Debye): 0.9492
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1285.5287
Zero-point vibrational energy (Hartree): 0.206249
Internal energy at 0 K (Hartree): -388.302854
Internal energy at 298.15 K (Hartree): -388.293406
Enthalpy at 298.15 K (Hartree): -388.292462
Free energy at 298.15 K (Hartree): -388.336845
Heat capacity at 298.15 K (cal/mol K): 35.997
Atomization energy at 0 K (kcal/mol): -2171.3549599931
Atomization energy at 298.15 K (kcal/mol): -2185.8679881451
Atomization enthalpy at 298.15 K (kcal/mol): -2198.908880183
Atomization free energy at 298.15 K (kcal/mol): -2016.687796691