Molecule SMILES: CNCc1nc(co1)N
Rotational constants A, B, C (GHz): 3.74683, 0.97008, 0.89906
Dipole moment mu (Debye): 2.2226
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1356.8572
Zero-point vibrational energy (Hartree): 0.148982
Internal energy at 0 K (Hartree): -435.284227
Internal energy at 298.15 K (Hartree): -435.275136
Enthalpy at 298.15 K (Hartree): -435.274191
Free energy at 298.15 K (Hartree): -435.319231
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1714.196455732
Atomization energy at 298.15 K (kcal/mol): -1724.48885835
Atomization enthalpy at 298.15 K (kcal/mol): -1734.564142854
Atomization free energy at 298.15 K (kcal/mol): -1592.66804272