Molecule SMILES: CCC#CCN1CC1C
Rotational constants A, B, C (GHz): 2.74586, 0.8426, 0.74374
Dipole moment mu (Debye): 1.6784
Isotropic polarizability alpha (Bohr^3): 91.41
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1659.2834
Zero-point vibrational energy (Hartree): 0.192296
Internal energy at 0 K (Hartree): -367.15772
Internal energy at 298.15 K (Hartree): -367.147061
Enthalpy at 298.15 K (Hartree): -367.146117
Free energy at 298.15 K (Hartree): -367.195063
Heat capacity at 298.15 K (cal/mol K): 37.91
Atomization energy at 0 K (kcal/mol): -2068.353750206
Atomization energy at 298.15 K (kcal/mol): -2081.2183122151
Atomization enthalpy at 298.15 K (kcal/mol): -2093.666208248
Atomization free energy at 298.15 K (kcal/mol): -1922.4233947111