Molecule SMILES: CC1C2C1C1(CO1)C2=O
Rotational constants A, B, C (GHz): 2.81399, 1.38549, 1.0546
Dipole moment mu (Debye): 3.6793
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1157.5478
Zero-point vibrational energy (Hartree): 0.13465
Internal energy at 0 K (Hartree): -421.792494
Internal energy at 298.15 K (Hartree): -421.78438
Enthalpy at 298.15 K (Hartree): -421.783436
Free energy at 298.15 K (Hartree): -421.825144
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1715.451473732
Atomization energy at 298.15 K (kcal/mol): -1725.4696549171
Atomization enthalpy at 298.15 K (kcal/mol): -1734.952570925
Atomization free energy at 298.15 K (kcal/mol): -1599.7996825051