Molecule SMILES: OC1COCC1C1CC1
Rotational constants A, B, C (GHz): 3.03859, 1.15029, 0.96469
Dipole moment mu (Debye): 1.6841
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1289.855
Zero-point vibrational energy (Hartree): 0.183138
Internal energy at 0 K (Hartree): -424.209588
Internal energy at 298.15 K (Hartree): -424.200601
Enthalpy at 298.15 K (Hartree): -424.199657
Free energy at 298.15 K (Hartree): -424.243769
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1976.4964727501
Atomization energy at 298.15 K (kcal/mol): -1989.521049554
Atomization enthalpy at 298.15 K (kcal/mol): -2001.375949582
Atomization free energy at 298.15 K (kcal/mol): -1835.063474258