Molecule SMILES: CC#CC1CCC2CN12
Rotational constants A, B, C (GHz): 3.9741, 0.92598, 0.83166
Dipole moment mu (Debye): 1.5503
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1461.7029
Zero-point vibrational energy (Hartree): 0.17167
Internal energy at 0 K (Hartree): -365.973889
Internal energy at 298.15 K (Hartree): -365.964926
Enthalpy at 298.15 K (Hartree): -365.963982
Free energy at 298.15 K (Hartree): -366.009116
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1953.340763141
Atomization energy at 298.15 K (kcal/mol): -1965.4924749261
Atomization enthalpy at 298.15 K (kcal/mol): -1976.754378949
Atomization free energy at 298.15 K (kcal/mol): -1819.4535603741