Molecule SMILES: CC1=CC2(NC2C1)C#C
Rotational constants A, B, C (GHz): 3.57325, 1.17519, 0.99496
Dipole moment mu (Debye): 1.2616
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1230.8042
Zero-point vibrational energy (Hartree): 0.147032
Internal energy at 0 K (Hartree): -364.769947
Internal energy at 298.15 K (Hartree): -364.761547
Enthalpy at 298.15 K (Hartree): -364.760603
Free energy at 298.15 K (Hartree): -364.80257
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -1825.707942577
Atomization energy at 298.15 K (kcal/mol): -1836.4358364411
Atomization enthalpy at 298.15 K (kcal/mol): -1846.511748454
Atomization free energy at 298.15 K (kcal/mol): -1703.5576681461