Molecule SMILES: COC1CC2CCC2C1
Rotational constants A, B, C (GHz): 3.90135, 1.00477, 0.89496
Dipole moment mu (Debye): 1.0944
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1399.2307
Zero-point vibrational energy (Hartree): 0.20723
Internal energy at 0 K (Hartree): -388.284107
Internal energy at 298.15 K (Hartree): -388.275216
Enthalpy at 298.15 K (Hartree): -388.274272
Free energy at 298.15 K (Hartree): -388.318624
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -2159.5910487701
Atomization energy at 298.15 K (kcal/mol): -2174.4535994351
Atomization enthalpy at 298.15 K (kcal/mol): -2187.494491473
Atomization free energy at 298.15 K (kcal/mol): -2005.2539552021