Molecule SMILES: OC1C2CC=CCC1O2
Rotational constants A, B, C (GHz): 2.08458, 1.88216, 1.74842
Dipole moment mu (Debye): 1.1995
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 948.0129
Zero-point vibrational energy (Hartree): 0.161503
Internal energy at 0 K (Hartree): -423.021129
Internal energy at 298.15 K (Hartree): -423.013713
Enthalpy at 298.15 K (Hartree): -423.012769
Free energy at 298.15 K (Hartree): -423.052546
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1858.579374033
Atomization energy at 298.15 K (kcal/mol): -1870.8126619881
Atomization enthalpy at 298.15 K (kcal/mol): -1881.481570006
Atomization free energy at 298.15 K (kcal/mol): -1728.7829024371