Molecule SMILES: COC12CCC1OC2C
Rotational constants A, B, C (GHz): 2.14749, 1.61765, 1.26072
Dipole moment mu (Debye): 2.105
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1129.0477
Zero-point vibrational energy (Hartree): 0.181039
Internal energy at 0 K (Hartree): -424.186965
Internal energy at 298.15 K (Hartree): -424.177772
Enthalpy at 298.15 K (Hartree): -424.176828
Free energy at 298.15 K (Hartree): -424.220912
Heat capacity at 298.15 K (cal/mol K): 34.486
Atomization energy at 0 K (kcal/mol): -1962.3003366431
Atomization energy at 298.15 K (kcal/mol): -1975.1956465931
Atomization enthalpy at 298.15 K (kcal/mol): -1987.050546621
Atomization free energy at 298.15 K (kcal/mol): -1820.7205010451