Molecule SMILES: OC1CC2CC=CC1O2
Rotational constants A, B, C (GHz): 2.62683, 1.72834, 1.49991
Dipole moment mu (Debye): 1.947
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 968.6511
Zero-point vibrational energy (Hartree): 0.162061
Internal energy at 0 K (Hartree): -423.037418
Internal energy at 298.15 K (Hartree): -423.030084
Enthalpy at 298.15 K (Hartree): -423.02914
Free energy at 298.15 K (Hartree): -423.068911
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1868.8008681341
Atomization energy at 298.15 K (kcal/mol): -1881.085611827
Atomization enthalpy at 298.15 K (kcal/mol): -1891.754519845
Atomization free energy at 298.15 K (kcal/mol): -1739.052087222