Molecule SMILES: OC1C2CC1C(C=O)=C2
Rotational constants A, B, C (GHz): 3.44235, 1.19075, 1.06221
Dipole moment mu (Debye): 4.3416
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1148.9004
Zero-point vibrational energy (Hartree): 0.136391
Internal energy at 0 K (Hartree): -421.804511
Internal energy at 298.15 K (Hartree): -421.79688
Enthalpy at 298.15 K (Hartree): -421.795936
Free energy at 298.15 K (Hartree): -421.836678
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1722.9922493851
Atomization energy at 298.15 K (kcal/mol): -1733.313517417
Atomization enthalpy at 298.15 K (kcal/mol): -1742.796433425
Atomization free energy at 298.15 K (kcal/mol): -1607.0373713111