Molecule SMILES: OC1CCC1CC1CC1
Rotational constants A, B, C (GHz): 3.20403, 0.9212, 0.79414
Dipole moment mu (Debye): 1.3309
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1525.0839
Zero-point vibrational energy (Hartree): 0.205793
Internal energy at 0 K (Hartree): -388.262822
Internal energy at 298.15 K (Hartree): -388.25329
Enthalpy at 298.15 K (Hartree): -388.252346
Free energy at 298.15 K (Hartree): -388.297847
Heat capacity at 298.15 K (cal/mol K): 36.11
Atomization energy at 0 K (kcal/mol): -2146.2345197051
Atomization energy at 298.15 K (kcal/mol): -2160.694837101
Atomization enthalpy at 298.15 K (kcal/mol): -2173.735729139
Atomization free energy at 298.15 K (kcal/mol): -1992.216200709