Molecule SMILES: CC1(C=O)C=CCC1=O
Rotational constants A, B, C (GHz): 2.14572, 1.61055, 1.33543
Dipole moment mu (Debye): 2.5011
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1048.6055
Zero-point vibrational energy (Hartree): 0.133803
Internal energy at 0 K (Hartree): -421.867322
Internal energy at 298.15 K (Hartree): -421.858533
Enthalpy at 298.15 K (Hartree): -421.857589
Free energy at 298.15 K (Hartree): -421.901285
Heat capacity at 298.15 K (cal/mol K): 31.882
Atomization energy at 0 K (kcal/mol): -1762.4067171841
Atomization energy at 298.15 K (kcal/mol): -1772.0013297941
Atomization enthalpy at 298.15 K (kcal/mol): -1781.484245802
Atomization free energy at 298.15 K (kcal/mol): -1647.578845274