Molecule SMILES: COC=Nc1cn[nH]n1
Rotational constants A, B, C (GHz): 7.02614, 0.75357, 0.68711
Dipole moment mu (Debye): 3.5117
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1563.6873
Zero-point vibrational energy (Hartree): 0.113741
Internal energy at 0 K (Hartree): -450.12137
Internal energy at 298.15 K (Hartree): -450.112904
Enthalpy at 298.15 K (Hartree): -450.11196
Free energy at 298.15 K (Hartree): -450.156238
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1463.740671089
Atomization energy at 298.15 K (kcal/mol): -1471.758981091
Atomization enthalpy at 298.15 K (kcal/mol): -1480.055905089
Atomization free energy at 298.15 K (kcal/mol): -1361.875252592