Molecule SMILES: OC1CC(C1)C1CC1
Rotational constants A, B, C (GHz): 5.90608, 1.05818, 0.98556
Dipole moment mu (Debye): 1.4427
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1224.8209
Zero-point vibrational energy (Hartree): 0.177189
Internal energy at 0 K (Hartree): -348.976747
Internal energy at 298.15 K (Hartree): -348.968535
Enthalpy at 298.15 K (Hartree): -348.967591
Free energy at 298.15 K (Hartree): -349.009665
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1870.910553392
Atomization energy at 298.15 K (kcal/mol): -1883.532896927
Atomization enthalpy at 298.15 K (kcal/mol): -1894.795428459
Atomization free energy at 298.15 K (kcal/mol): -1738.06815311