Molecule SMILES: OCC1CC=C(C1)C=O
Rotational constants A, B, C (GHz): 3.80449, 0.89073, 0.79606
Dipole moment mu (Debye): 2.8904
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1439.0749
Zero-point vibrational energy (Hartree): 0.159005
Internal energy at 0 K (Hartree): -423.051164
Internal energy at 298.15 K (Hartree): -423.042186
Enthalpy at 298.15 K (Hartree): -423.041242
Free energy at 298.15 K (Hartree): -423.085411
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1877.4266068481
Atomization energy at 298.15 K (kcal/mol): -1888.6797257451
Atomization enthalpy at 298.15 K (kcal/mol): -1899.348633763
Atomization free energy at 298.15 K (kcal/mol): -1749.4059857221