Molecule SMILES: O=CC1OCC=CCO1
Rotational constants A, B, C (GHz): 3.10974, 1.24499, 0.95967
Dipole moment mu (Debye): 3.5858
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1202.5302
Zero-point vibrational energy (Hartree): 0.135025
Internal energy at 0 K (Hartree): -458.954484
Internal energy at 298.15 K (Hartree): -458.946097
Enthalpy at 298.15 K (Hartree): -458.945153
Free energy at 298.15 K (Hartree): -458.988293
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1680.4258038791
Atomization energy at 298.15 K (kcal/mol): -1690.272047598
Atomization enthalpy at 298.15 K (kcal/mol): -1699.754963606
Atomization free energy at 298.15 K (kcal/mol): -1565.245271911