Molecule SMILES: C#CC1N=C2NC3C1C23
Rotational constants A, B, C (GHz): 4.04701, 1.35929, 1.28741
Dipole moment mu (Debye): 3.8376
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 992.9897
Zero-point vibrational energy (Hartree): 0.111577
Internal energy at 0 K (Hartree): -379.483634
Internal energy at 298.15 K (Hartree): -379.476645
Enthalpy at 298.15 K (Hartree): -379.475701
Free energy at 298.15 K (Hartree): -379.51493
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1497.78240683
Atomization energy at 298.15 K (kcal/mol): -1506.7294301521
Atomization enthalpy at 298.15 K (kcal/mol): -1515.02635415
Atomization free energy at 298.15 K (kcal/mol): -1394.547763695