Molecule SMILES: CC1=C(CC2NC12)C#C
Rotational constants A, B, C (GHz): 2.90243, 1.38725, 1.01847
Dipole moment mu (Debye): 1.93
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1177.5658
Zero-point vibrational energy (Hartree): 0.147373
Internal energy at 0 K (Hartree): -364.775561
Internal energy at 298.15 K (Hartree): -364.76714
Enthalpy at 298.15 K (Hartree): -364.766195
Free energy at 298.15 K (Hartree): -364.808294
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1829.230778103
Atomization energy at 298.15 K (kcal/mol): -1839.945494278
Atomization enthalpy at 298.15 K (kcal/mol): -1850.020778782
Atomization free energy at 298.15 K (kcal/mol): -1707.1495296621