Molecule SMILES: OCC1=CCC2OC2C1
Rotational constants A, B, C (GHz): 3.55222, 1.11571, 0.92846
Dipole moment mu (Debye): 2.2045
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1271.7612
Zero-point vibrational energy (Hartree): 0.159647
Internal energy at 0 K (Hartree): -423.018637
Internal energy at 298.15 K (Hartree): -423.010165
Enthalpy at 298.15 K (Hartree): -423.009221
Free energy at 298.15 K (Hartree): -423.052061
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -1857.0156216051
Atomization energy at 298.15 K (kcal/mol): -1868.5862600561
Atomization enthalpy at 298.15 K (kcal/mol): -1879.255168074
Atomization free energy at 298.15 K (kcal/mol): -1728.4785605721