Molecule SMILES: OC12CCC1CC=CC2
Rotational constants A, B, C (GHz): 2.35275, 1.68168, 1.40003
Dipole moment mu (Debye): 1.085
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1048.5731
Zero-point vibrational energy (Hartree): 0.183874
Internal energy at 0 K (Hartree): -387.096683
Internal energy at 298.15 K (Hartree): -387.088472
Enthalpy at 298.15 K (Hartree): -387.087528
Free energy at 298.15 K (Hartree): -387.129393
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -2042.323421868
Atomization energy at 298.15 K (kcal/mol): -2055.8355731651
Atomization enthalpy at 298.15 K (kcal/mol): -2067.690473193
Atomization free energy at 298.15 K (kcal/mol): -1900.223381309