Molecule SMILES: OCC1(CCC=C1)C=O
Rotational constants A, B, C (GHz): 2.72192, 1.27856, 1.14507
Dipole moment mu (Debye): 3.2525
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1157.5207
Zero-point vibrational energy (Hartree): 0.159169
Internal energy at 0 K (Hartree): -423.045301
Internal energy at 298.15 K (Hartree): -423.036562
Enthalpy at 298.15 K (Hartree): -423.035618
Free energy at 298.15 K (Hartree): -423.078977
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1873.7475215811
Atomization energy at 298.15 K (kcal/mol): -1885.150615129
Atomization enthalpy at 298.15 K (kcal/mol): -1895.819523147
Atomization free energy at 298.15 K (kcal/mol): -1745.3685928161