Molecule SMILES: O=CC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.8171, 1.91222, 1.75577
Dipole moment mu (Debye): 1.3726
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 795.6165
Zero-point vibrational energy (Hartree): 0.131547
Internal energy at 0 K (Hartree): -383.722898
Internal energy at 298.15 K (Hartree): -383.716271
Enthalpy at 298.15 K (Hartree): -383.715326
Free energy at 298.15 K (Hartree): -383.754097
Heat capacity at 298.15 K (cal/mol K): 25.182
Atomization energy at 0 K (kcal/mol): -1575.627408316
Atomization energy at 298.15 K (kcal/mol): -1585.689515131
Atomization enthalpy at 298.15 K (kcal/mol): -1594.579435134
Atomization free energy at 298.15 K (kcal/mol): -1468.1922199351