Molecule SMILES: OC12CC3(CCC13)C=C2
Rotational constants A, B, C (GHz): 3.11006, 1.59427, 1.47278
Dipole moment mu (Debye): 1.1569
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 976.8108
Zero-point vibrational energy (Hartree): 0.159503
Internal energy at 0 K (Hartree): -385.782394
Internal energy at 298.15 K (Hartree): -385.775137
Enthalpy at 298.15 K (Hartree): -385.774193
Free energy at 298.15 K (Hartree): -385.813299
Heat capacity at 298.15 K (cal/mol K): 31.094
Atomization energy at 0 K (kcal/mol): -1845.4468656811
Atomization energy at 298.15 K (kcal/mol): -1857.780555076
Atomization enthalpy at 298.15 K (kcal/mol): -1868.449463094
Atomization free energy at 298.15 K (kcal/mol): -1715.585133149