Molecule SMILES: COC12CCC1CC2O
Rotational constants A, B, C (GHz): 2.0573, 1.68611, 1.23515
Dipole moment mu (Debye): 1.3698
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1126.4938
Zero-point vibrational energy (Hartree): 0.181477
Internal energy at 0 K (Hartree): -424.187624
Internal energy at 298.15 K (Hartree): -424.178396
Enthalpy at 298.15 K (Hartree): -424.177452
Free energy at 298.15 K (Hartree): -424.221518
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -1962.7138650741
Atomization energy at 298.15 K (kcal/mol): -1975.5872122091
Atomization enthalpy at 298.15 K (kcal/mol): -1987.442112237
Atomization free energy at 298.15 K (kcal/mol): -1821.100771499