Molecule SMILES: OC12CC(C=C1)C2C=O
Rotational constants A, B, C (GHz): 2.60952, 1.62713, 1.3797
Dipole moment mu (Debye): 2.7935
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 985.656
Zero-point vibrational energy (Hartree): 0.134824
Internal energy at 0 K (Hartree): -421.792708
Internal energy at 298.15 K (Hartree): -421.784843
Enthalpy at 298.15 K (Hartree): -421.783899
Free energy at 298.15 K (Hartree): -421.824969
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -1715.5857606581
Atomization energy at 298.15 K (kcal/mol): -1725.7601915841
Atomization enthalpy at 298.15 K (kcal/mol): -1735.243107592
Atomization free energy at 298.15 K (kcal/mol): -1599.6898684301