Molecule SMILES: C1C2CCC=CC1O2
Rotational constants A, B, C (GHz): 3.04575, 2.58604, 1.81632
Dipole moment mu (Debye): 1.5253
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 791.5251
Zero-point vibrational energy (Hartree): 0.156963
Internal energy at 0 K (Hartree): -347.79432
Internal energy at 298.15 K (Hartree): -347.787921
Enthalpy at 298.15 K (Hartree): -347.786977
Free energy at 298.15 K (Hartree): -347.82451
Heat capacity at 298.15 K (cal/mol K): 26.122
Atomization energy at 0 K (kcal/mol): -1756.7785889631
Atomization energy at 298.15 K (kcal/mol): -1768.761500827
Atomization enthalpy at 298.15 K (kcal/mol): -1778.838040349
Atomization free energy at 298.15 K (kcal/mol): -1635.595305901