Molecule SMILES: CC1C2C(=O)C=CC12O
Rotational constants A, B, C (GHz): 2.38924, 1.55316, 1.31741
Dipole moment mu (Debye): 4.2145
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1039.3688
Zero-point vibrational energy (Hartree): 0.135161
Internal energy at 0 K (Hartree): -421.838093
Internal energy at 298.15 K (Hartree): -421.829869
Enthalpy at 298.15 K (Hartree): -421.828925
Free energy at 298.15 K (Hartree): -421.870489
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1744.0652566231
Atomization energy at 298.15 K (kcal/mol): -1754.014411818
Atomization enthalpy at 298.15 K (kcal/mol): -1763.4973278261
Atomization free energy at 298.15 K (kcal/mol): -1628.2540781101