Molecule SMILES: CC12CC1C1OC2C1=O
Rotational constants A, B, C (GHz): 2.74532, 1.78672, 1.41216
Dipole moment mu (Debye): 2.5181
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 954.2828
Zero-point vibrational energy (Hartree): 0.136131
Internal energy at 0 K (Hartree): -421.794626
Internal energy at 298.15 K (Hartree): -421.787316
Enthalpy at 298.15 K (Hartree): -421.786371
Free energy at 298.15 K (Hartree): -421.826183
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1716.7893229201
Atomization energy at 298.15 K (kcal/mol): -1727.312021341
Atomization enthalpy at 298.15 K (kcal/mol): -1736.79430984
Atomization free energy at 298.15 K (kcal/mol): -1600.4516643561