Molecule SMILES: CCOC12CC1CC2O
Rotational constants A, B, C (GHz): 2.93369, 1.09591, 0.93604
Dipole moment mu (Debye): 1.0731
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1358.4285
Zero-point vibrational energy (Hartree): 0.180799
Internal energy at 0 K (Hartree): -424.187396
Internal energy at 298.15 K (Hartree): -424.177806
Enthalpy at 298.15 K (Hartree): -424.176861
Free energy at 298.15 K (Hartree): -424.222323
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -1962.570793022
Atomization energy at 298.15 K (kcal/mol): -1975.2169818991
Atomization enthalpy at 298.15 K (kcal/mol): -1987.071254418
Atomization free energy at 298.15 K (kcal/mol): -1821.605916244