Molecule SMILES: COCC1CCC1OC
Rotational constants A, B, C (GHz): 2.82825, 0.90265, 0.74806
Dipole moment mu (Debye): 1.1924
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1619.409
Zero-point vibrational energy (Hartree): 0.204136
Internal energy at 0 K (Hartree): -425.392857
Internal energy at 298.15 K (Hartree): -425.382424
Enthalpy at 298.15 K (Hartree): -425.38148
Free energy at 298.15 K (Hartree): -425.429045
Heat capacity at 298.15 K (cal/mol K): 37.004
Atomization energy at 0 K (kcal/mol): -2091.1567997571
Atomization energy at 298.15 K (kcal/mol): -2105.0511040351
Atomization enthalpy at 298.15 K (kcal/mol): -2118.091996073
Atomization free energy at 298.15 K (kcal/mol): -1937.6122500561