Molecule SMILES: CC1C=C(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.32739, 1.07671, 0.85234
Dipole moment mu (Debye): 3.4475
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1317.0516
Zero-point vibrational energy (Hartree): 0.134312
Internal energy at 0 K (Hartree): -421.8777
Internal energy at 298.15 K (Hartree): -421.868993
Enthalpy at 298.15 K (Hartree): -421.868049
Free energy at 298.15 K (Hartree): -421.911716
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1768.9190055861
Atomization energy at 298.15 K (kcal/mol): -1778.5650739341
Atomization enthalpy at 298.15 K (kcal/mol): -1788.047989942
Atomization free energy at 298.15 K (kcal/mol): -1654.1243916531