Molecule SMILES: CC1=CC2NC2C1C#C
Rotational constants A, B, C (GHz): 2.29376, 1.75243, 1.1272
Dipole moment mu (Debye): 1.7239
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1103.4889
Zero-point vibrational energy (Hartree): 0.147331
Internal energy at 0 K (Hartree): -364.761071
Internal energy at 298.15 K (Hartree): -364.752735
Enthalpy at 298.15 K (Hartree): -364.75179
Free energy at 298.15 K (Hartree): -364.793763
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1820.138172693
Atomization energy at 298.15 K (kcal/mol): -1830.906227133
Atomization enthalpy at 298.15 K (kcal/mol): -1840.981511637
Atomization free energy at 298.15 K (kcal/mol): -1698.0311963831