Molecule SMILES: CC1=CC2CCC1C2=O
Rotational constants A, B, C (GHz): 2.45027, 1.61452, 1.42596
Dipole moment mu (Debye): 2.9153
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1035.5459
Zero-point vibrational energy (Hartree): 0.161043
Internal energy at 0 K (Hartree): -385.927359
Internal energy at 298.15 K (Hartree): -385.919631
Enthalpy at 298.15 K (Hartree): -385.918687
Free energy at 298.15 K (Hartree): -385.959365
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1936.4137078661
Atomization energy at 298.15 K (kcal/mol): -1948.4518405221
Atomization enthalpy at 298.15 K (kcal/mol): -1959.12074854
Atomization free energy at 298.15 K (kcal/mol): -1807.2428627431