Molecule SMILES: CC1OC(=O)CC=C1C
Rotational constants A, B, C (GHz): 2.77312, 1.34416, 1.0305
Dipole moment mu (Debye): 4.5381
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1202.7134
Zero-point vibrational energy (Hartree): 0.158463
Internal energy at 0 K (Hartree): -423.083674
Internal energy at 298.15 K (Hartree): -423.074638
Enthalpy at 298.15 K (Hartree): -423.073694
Free energy at 298.15 K (Hartree): -423.117986
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1897.826924438
Atomization energy at 298.15 K (kcal/mol): -1909.0436478131
Atomization enthalpy at 298.15 K (kcal/mol): -1919.712555831
Atomization free energy at 298.15 K (kcal/mol): -1769.847091397