Molecule SMILES: OC1C2C3CC1C=CC23
Rotational constants A, B, C (GHz): 2.81206, 1.82891, 1.62693
Dipole moment mu (Debye): 0.8957
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 916.6919
Zero-point vibrational energy (Hartree): 0.163066
Internal energy at 0 K (Hartree): -385.903164
Internal energy at 298.15 K (Hartree): -385.896451
Enthalpy at 298.15 K (Hartree): -385.895507
Free energy at 298.15 K (Hartree): -385.933694
Heat capacity at 298.15 K (cal/mol K): 28.901
Atomization energy at 0 K (kcal/mol): -1921.2311276111
Atomization energy at 298.15 K (kcal/mol): -1933.9061819021
Atomization enthalpy at 298.15 K (kcal/mol): -1944.57508992
Atomization free energy at 298.15 K (kcal/mol): -1791.134079204