Molecule SMILES: O=C1OCC2C=CCC12
Rotational constants A, B, C (GHz): 2.61927, 1.87663, 1.29181
Dipole moment mu (Debye): 4.1985
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 976.7281
Zero-point vibrational energy (Hartree): 0.138996
Internal energy at 0 K (Hartree): -421.88847
Internal energy at 298.15 K (Hartree): -421.881569
Enthalpy at 298.15 K (Hartree): -421.880625
Free energy at 298.15 K (Hartree): -421.920044
Heat capacity at 298.15 K (cal/mol K): 27.018
Atomization energy at 0 K (kcal/mol): -1775.677277516
Atomization energy at 298.15 K (kcal/mol): -1786.456627118
Atomization enthalpy at 298.15 K (kcal/mol): -1795.939543126
Atomization free energy at 298.15 K (kcal/mol): -1659.350286605