Molecule SMILES: OC1C2CC1(C=O)C=C2
Rotational constants A, B, C (GHz): 2.46977, 1.6642, 1.23473
Dipole moment mu (Debye): 3.2903
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1027.355
Zero-point vibrational energy (Hartree): 0.135405
Internal energy at 0 K (Hartree): -421.793732
Internal energy at 298.15 K (Hartree): -421.785924
Enthalpy at 298.15 K (Hartree): -421.78498
Free energy at 298.15 K (Hartree): -421.826125
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1716.228329874
Atomization energy at 298.15 K (kcal/mol): -1726.4385288131
Atomization enthalpy at 298.15 K (kcal/mol): -1735.921444821
Atomization free energy at 298.15 K (kcal/mol): -1600.415268834