Molecule SMILES: CCC1CN1CC#C
Rotational constants A, B, C (GHz): 2.9493, 1.45499, 1.17416
Dipole moment mu (Debye): 1.0241
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1104.2211
Zero-point vibrational energy (Hartree): 0.163555
Internal energy at 0 K (Hartree): -327.858091
Internal energy at 298.15 K (Hartree): -327.849039
Enthalpy at 298.15 K (Hartree): -327.848095
Free energy at 298.15 K (Hartree): -327.891864
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1784.524526907
Atomization energy at 298.15 K (kcal/mol): -1795.7312101381
Atomization enthalpy at 298.15 K (kcal/mol): -1806.400745665
Atomization free energy at 298.15 K (kcal/mol): -1658.8520444591