Molecule SMILES: OC1CC2CC2(O)C=C1
Rotational constants A, B, C (GHz): 3.33776, 1.2343, 1.04137
Dipole moment mu (Debye): 1.9725
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1174.6575
Zero-point vibrational energy (Hartree): 0.159425
Internal energy at 0 K (Hartree): -423.01476
Internal energy at 298.15 K (Hartree): -423.006379
Enthalpy at 298.15 K (Hartree): -423.005434
Free energy at 298.15 K (Hartree): -423.047343
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1854.5827692121
Atomization energy at 298.15 K (kcal/mol): -1866.2105109821
Atomization enthalpy at 298.15 K (kcal/mol): -1876.878791491
Atomization free energy at 298.15 K (kcal/mol): -1725.51797311