Molecule SMILES: O=CC1C2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.27521, 1.67385, 1.52101
Dipole moment mu (Debye): 4.3915
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 975.5773
Zero-point vibrational energy (Hartree): 0.136162
Internal energy at 0 K (Hartree): -421.855807
Internal energy at 298.15 K (Hartree): -421.847927
Enthalpy at 298.15 K (Hartree): -421.846983
Free energy at 298.15 K (Hartree): -421.888616
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1755.1809510491
Atomization energy at 298.15 K (kcal/mol): -1765.3459693401
Atomization enthalpy at 298.15 K (kcal/mol): -1774.828885348
Atomization free energy at 298.15 K (kcal/mol): -1639.628933753