Molecule SMILES: OC1C2C1C1CCC2C1
Rotational constants A, B, C (GHz): 3.1318, 1.39273, 1.3745
Dipole moment mu (Debye): 1.585
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1056.3411
Zero-point vibrational energy (Hartree): 0.186101
Internal energy at 0 K (Hartree): -387.078956
Internal energy at 298.15 K (Hartree): -387.071716
Enthalpy at 298.15 K (Hartree): -387.070772
Free energy at 298.15 K (Hartree): -387.110104
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -2031.1995698251
Atomization energy at 298.15 K (kcal/mol): -2045.3210323611
Atomization enthalpy at 298.15 K (kcal/mol): -2057.175932389
Atomization free energy at 298.15 K (kcal/mol): -1888.1193602081