Molecule SMILES: CC1C2C3C1C2(O)C3=O
Rotational constants A, B, C (GHz): 3.25684, 1.40935, 1.12169
Dipole moment mu (Debye): 2.498
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1091.0129
Zero-point vibrational energy (Hartree): 0.134827
Internal energy at 0 K (Hartree): -421.771756
Internal energy at 298.15 K (Hartree): -421.763743
Enthalpy at 298.15 K (Hartree): -421.762798
Free energy at 298.15 K (Hartree): -421.804077
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1702.4381920901
Atomization energy at 298.15 K (kcal/mol): -1712.5197516841
Atomization enthalpy at 298.15 K (kcal/mol): -1722.002040183
Atomization free energy at 298.15 K (kcal/mol): -1586.5799504021