Molecule SMILES: OC1C2C3CC2C3C1O
Rotational constants A, B, C (GHz): 3.15393, 1.56468, 1.30528
Dipole moment mu (Debye): 1.2775
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1012.2462
Zero-point vibrational energy (Hartree): 0.161443
Internal energy at 0 K (Hartree): -422.98288
Internal energy at 298.15 K (Hartree): -422.975491
Enthalpy at 298.15 K (Hartree): -422.974547
Free energy at 298.15 K (Hartree): -423.014641
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -1834.5777822921
Atomization energy at 298.15 K (kcal/mol): -1846.8280129901
Atomization enthalpy at 298.15 K (kcal/mol): -1857.496921008
Atomization free energy at 298.15 K (kcal/mol): -1704.9971737921