Molecule SMILES: CC12CCC=CC1CO2
Rotational constants A, B, C (GHz): 2.48773, 1.70216, 1.37829
Dipole moment mu (Debye): 1.3567
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1050.6136
Zero-point vibrational energy (Hartree): 0.184144
Internal energy at 0 K (Hartree): -387.099221
Internal energy at 298.15 K (Hartree): -387.09115
Enthalpy at 298.15 K (Hartree): -387.090206
Free energy at 298.15 K (Hartree): -387.131449
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -2043.9160397101
Atomization energy at 298.15 K (kcal/mol): -2057.5160422671
Atomization enthalpy at 298.15 K (kcal/mol): -2069.370942295
Atomization free energy at 298.15 K (kcal/mol): -1901.513539813