Molecule SMILES: OC12CC1CCCCC2
Rotational constants A, B, C (GHz): 2.3323, 1.53643, 1.14582
Dipole moment mu (Debye): 1.1564
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1179.7246
Zero-point vibrational energy (Hartree): 0.207897
Internal energy at 0 K (Hartree): -388.29781
Internal energy at 298.15 K (Hartree): -388.289325
Enthalpy at 298.15 K (Hartree): -388.288381
Free energy at 298.15 K (Hartree): -388.330167
Heat capacity at 298.15 K (cal/mol K): 34.945
Atomization energy at 0 K (kcal/mol): -2168.1898045971
Atomization energy at 298.15 K (kcal/mol): -2183.3071239161
Atomization enthalpy at 298.15 K (kcal/mol): -2196.348015954
Atomization free energy at 298.15 K (kcal/mol): -2012.497291589