Molecule SMILES: Cc1c(c(on1)C#C)N
Rotational constants A, B, C (GHz): 3.42389, 1.2812, 0.93886
Dipole moment mu (Debye): 4.0508
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1192.1422
Zero-point vibrational energy (Hartree): 0.111387
Internal energy at 0 K (Hartree): -416.77577
Internal energy at 298.15 K (Hartree): -416.767019
Enthalpy at 298.15 K (Hartree): -416.766074
Free energy at 298.15 K (Hartree): -416.808976
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1544.4245232911
Atomization energy at 298.15 K (kcal/mol): -1552.265248246
Atomization enthalpy at 298.15 K (kcal/mol): -1560.561544735
Atomization free energy at 298.15 K (kcal/mol): -1442.132398674