Molecule SMILES: CC1(CO)C=CCC1=O
Rotational constants A, B, C (GHz): 2.38149, 1.44265, 1.17915
Dipole moment mu (Debye): 1.8507
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1130.0999
Zero-point vibrational energy (Hartree): 0.157732
Internal energy at 0 K (Hartree): -423.053809
Internal energy at 298.15 K (Hartree): -423.044499
Enthalpy at 298.15 K (Hartree): -423.043555
Free energy at 298.15 K (Hartree): -423.087917
Heat capacity at 298.15 K (cal/mol K): 34.402
Atomization energy at 0 K (kcal/mol): -1879.0863681531
Atomization energy at 298.15 K (kcal/mol): -1890.131154062
Atomization enthalpy at 298.15 K (kcal/mol): -1900.80006208
Atomization free energy at 298.15 K (kcal/mol): -1750.978523276