Molecule SMILES: OC1CC2CC1C2=O
Rotational constants A, B, C (GHz): 3.01418, 2.23761, 1.79959
Dipole moment mu (Debye): 4.0521
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 789.9109
Zero-point vibrational energy (Hartree): 0.131822
Internal energy at 0 K (Hartree): -383.739097
Internal energy at 298.15 K (Hartree): -383.732387
Enthalpy at 298.15 K (Hartree): -383.731442
Free energy at 298.15 K (Hartree): -383.769808
Heat capacity at 298.15 K (cal/mol K): 26.386
Atomization energy at 0 K (kcal/mol): -1585.7924266071
Atomization energy at 298.15 K (kcal/mol): -1595.802450175
Atomization enthalpy at 298.15 K (kcal/mol): -1604.692370178
Atomization free energy at 298.15 K (kcal/mol): -1478.0510138341