Molecule SMILES: CC(=O)C1C2CC1C=C2
Rotational constants A, B, C (GHz): 3.57311, 1.26416, 1.13706
Dipole moment mu (Debye): 2.4524
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1136.3265
Zero-point vibrational energy (Hartree): 0.159289
Internal energy at 0 K (Hartree): -385.873094
Internal energy at 298.15 K (Hartree): -385.865036
Enthalpy at 298.15 K (Hartree): -385.864092
Free energy at 298.15 K (Hartree): -385.906258
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1902.361931981
Atomization energy at 298.15 K (kcal/mol): -1914.192986667
Atomization enthalpy at 298.15 K (kcal/mol): -1924.861894685
Atomization free energy at 298.15 K (kcal/mol): -1773.91774228