Molecule SMILES: CC1=CCC2CC1C2=O
Rotational constants A, B, C (GHz): 2.41803, 1.61842, 1.35989
Dipole moment mu (Debye): 2.8222
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1053.2346
Zero-point vibrational energy (Hartree): 0.160503
Internal energy at 0 K (Hartree): -385.913804
Internal energy at 298.15 K (Hartree): -385.90604
Enthalpy at 298.15 K (Hartree): -385.905096
Free energy at 298.15 K (Hartree): -385.9458
Heat capacity at 298.15 K (cal/mol K): 30.783
Atomization energy at 0 K (kcal/mol): -1927.9078233711
Atomization energy at 298.15 K (kcal/mol): -1939.9233657031
Atomization enthalpy at 298.15 K (kcal/mol): -1950.592273721
Atomization free energy at 298.15 K (kcal/mol): -1798.7307031581