Molecule SMILES: CC1C2OC1C2CCO
Rotational constants A, B, C (GHz): 3.88961, 0.80343, 0.74725
Dipole moment mu (Debye): 1.6775
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1585.794
Zero-point vibrational energy (Hartree): 0.181326
Internal energy at 0 K (Hartree): -424.148124
Internal energy at 298.15 K (Hartree): -424.138827
Enthalpy at 298.15 K (Hartree): -424.137882
Free energy at 298.15 K (Hartree): -424.182756
Heat capacity at 298.15 K (cal/mol K): 34.712
Atomization energy at 0 K (kcal/mol): -1937.9272595741
Atomization energy at 298.15 K (kcal/mol): -1950.757308588
Atomization enthalpy at 298.15 K (kcal/mol): -1962.611581107
Atomization free energy at 298.15 K (kcal/mol): -1796.777267641