Molecule SMILES: OC1(CC2CC12)C#C
Rotational constants A, B, C (GHz): 3.96481, 1.70954, 1.53121
Dipole moment mu (Debye): 1.147
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 875.0489
Zero-point vibrational energy (Hartree): 0.129024
Internal energy at 0 K (Hartree): -346.533467
Internal energy at 298.15 K (Hartree): -346.525863
Enthalpy at 298.15 K (Hartree): -346.524919
Free energy at 298.15 K (Hartree): -346.564885
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1593.4336037
Atomization energy at 298.15 K (kcal/mol): -1602.8832617311
Atomization enthalpy at 298.15 K (kcal/mol): -1611.773809243
Atomization free energy at 298.15 K (kcal/mol): -1486.3918634621