Molecule SMILES: O=CC1C2CC1C2C=O
Rotational constants A, B, C (GHz): 3.30454, 1.21552, 1.02482
Dipole moment mu (Debye): 3.1748
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1157.9784
Zero-point vibrational energy (Hartree): 0.13489
Internal energy at 0 K (Hartree): -421.781706
Internal energy at 298.15 K (Hartree): -421.773709
Enthalpy at 298.15 K (Hartree): -421.772765
Free energy at 298.15 K (Hartree): -421.814862
Heat capacity at 298.15 K (cal/mol K): 29.331
Atomization energy at 0 K (kcal/mol): -1708.6819066401
Atomization energy at 298.15 K (kcal/mol): -1718.7735063781
Atomization enthalpy at 298.15 K (kcal/mol): -1728.256422386
Atomization free energy at 298.15 K (kcal/mol): -1593.347634967