Molecule SMILES: COC=Nc1c[nH]nn1
Rotational constants A, B, C (GHz): 6.91931, 0.76031, 0.68804
Dipole moment mu (Debye): 0.791
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1559.3789
Zero-point vibrational energy (Hartree): 0.113169
Internal energy at 0 K (Hartree): -450.117452
Internal energy at 298.15 K (Hartree): -450.108983
Enthalpy at 298.15 K (Hartree): -450.108039
Free energy at 298.15 K (Hartree): -450.152319
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1461.2820908271
Atomization energy at 298.15 K (kcal/mol): -1469.298518302
Atomization enthalpy at 298.15 K (kcal/mol): -1477.5954423
Atomization free energy at 298.15 K (kcal/mol): -1359.416044821