Molecule SMILES: C#CC1=CC2CC3C1N23
Rotational constants A, B, C (GHz): 4.36169, 1.28649, 1.17658
Dipole moment mu (Debye): 1.6122
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1056.2704
Zero-point vibrational energy (Hartree): 0.125569
Internal energy at 0 K (Hartree): -363.540293
Internal energy at 298.15 K (Hartree): -363.533412
Enthalpy at 298.15 K (Hartree): -363.532468
Free energy at 298.15 K (Hartree): -363.571422
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1681.9406106051
Atomization energy at 298.15 K (kcal/mol): -1691.8445851521
Atomization enthalpy at 298.15 K (kcal/mol): -1700.734505155
Atomization free energy at 298.15 K (kcal/mol): -1572.2237995001