Molecule SMILES: CC1=C(C#C)C2NC2C1
Rotational constants A, B, C (GHz): 2.49041, 1.5478, 1.03196
Dipole moment mu (Debye): 1.6393
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1166.5327
Zero-point vibrational energy (Hartree): 0.147294
Internal energy at 0 K (Hartree): -364.775566
Internal energy at 298.15 K (Hartree): -364.76715
Enthalpy at 298.15 K (Hartree): -364.766206
Free energy at 298.15 K (Hartree): -364.808302
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1829.2339156481
Atomization energy at 298.15 K (kcal/mol): -1839.9517693681
Atomization enthalpy at 298.15 K (kcal/mol): -1850.027681381
Atomization free energy at 298.15 K (kcal/mol): -1707.1545497341