Molecule SMILES: N=C1C2CC3N1C23C#C
Rotational constants A, B, C (GHz): 3.10072, 1.48918, 1.24326
Dipole moment mu (Debye): 2.6863
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1016.7321
Zero-point vibrational energy (Hartree): 0.112767
Internal energy at 0 K (Hartree): -379.572499
Internal energy at 298.15 K (Hartree): -379.565296
Enthalpy at 298.15 K (Hartree): -379.564352
Free energy at 298.15 K (Hartree): -379.604094
Heat capacity at 298.15 K (cal/mol K): 28.478
Atomization energy at 0 K (kcal/mol): -1553.545994115
Atomization energy at 298.15 K (kcal/mol): -1562.358730511
Atomization enthalpy at 298.15 K (kcal/mol): -1570.655654509
Atomization free energy at 298.15 K (kcal/mol): -1450.498976171