Molecule SMILES: C#CC1C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.21397, 1.6373, 1.4497
Dipole moment mu (Debye): 1.2307
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 933.4806
Zero-point vibrational energy (Hartree): 0.125451
Internal energy at 0 K (Hartree): -363.530788
Internal energy at 298.15 K (Hartree): -363.523935
Enthalpy at 298.15 K (Hartree): -363.522991
Free energy at 298.15 K (Hartree): -363.561891
Heat capacity at 298.15 K (cal/mol K): 27.868
Atomization energy at 0 K (kcal/mol): -1675.97613756
Atomization energy at 298.15 K (kcal/mol): -1685.8976823591
Atomization enthalpy at 298.15 K (kcal/mol): -1694.787602362
Atomization free energy at 298.15 K (kcal/mol): -1566.2430112211