Molecule SMILES: OC1C2CC1C2C1CO1
Rotational constants A, B, C (GHz): 3.33787, 1.22837, 1.05378
Dipole moment mu (Debye): 3.0373
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1177.0058
Zero-point vibrational energy (Hartree): 0.15954
Internal energy at 0 K (Hartree): -422.937559
Internal energy at 298.15 K (Hartree): -422.92961
Enthalpy at 298.15 K (Hartree): -422.928666
Free energy at 298.15 K (Hartree): -422.970467
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1806.1384469031
Atomization energy at 298.15 K (kcal/mol): -1818.0372725611
Atomization enthalpy at 298.15 K (kcal/mol): -1828.706180579
Atomization free energy at 298.15 K (kcal/mol): -1677.2775912261