Molecule SMILES: ON=C1C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.39462, 1.56337, 1.08126
Dipole moment mu (Debye): 1.2398
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1138.8769
Zero-point vibrational energy (Hartree): 0.147169
Internal energy at 0 K (Hartree): -401.85971
Internal energy at 298.15 K (Hartree): -401.851565
Enthalpy at 298.15 K (Hartree): -401.850621
Free energy at 298.15 K (Hartree): -401.892264
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -1745.359180181
Atomization energy at 298.15 K (kcal/mol): -1756.2464613311
Atomization enthalpy at 298.15 K (kcal/mol): -1766.322373344
Atomization free energy at 298.15 K (kcal/mol): -1622.909583957