Molecule SMILES: OC1CCC=CC11CC1
Rotational constants A, B, C (GHz): 2.50355, 1.55234, 1.25239
Dipole moment mu (Debye): 1.3709
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1106.7719
Zero-point vibrational energy (Hartree): 0.183994
Internal energy at 0 K (Hartree): -387.096102
Internal energy at 298.15 K (Hartree): -387.087678
Enthalpy at 298.15 K (Hartree): -387.086734
Free energy at 298.15 K (Hartree): -387.128743
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -2041.958839139
Atomization energy at 298.15 K (kcal/mol): -2055.337331019
Atomization enthalpy at 298.15 K (kcal/mol): -2067.192231047
Atomization free energy at 298.15 K (kcal/mol): -1899.8155004591