Molecule SMILES: O=CC12CCC=CC1O2
Rotational constants A, B, C (GHz): 3.21615, 1.3694, 1.13675
Dipole moment mu (Debye): 2.4837
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1085.68
Zero-point vibrational energy (Hartree): 0.136157
Internal energy at 0 K (Hartree): -421.834403
Internal energy at 298.15 K (Hartree): -421.826728
Enthalpy at 298.15 K (Hartree): -421.825784
Free energy at 298.15 K (Hartree): -421.8666
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1741.7497484131
Atomization energy at 298.15 K (kcal/mol): -1752.043406049
Atomization enthalpy at 298.15 K (kcal/mol): -1761.526322057
Atomization free energy at 298.15 K (kcal/mol): -1625.813695609