Molecule SMILES: O=CNC1=NC2CC1C2
Rotational constants A, B, C (GHz): 4.40853, 1.10149, 1.01847
Dipole moment mu (Debye): 5.3295
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1187.8813
Zero-point vibrational energy (Hartree): 0.138245
Internal energy at 0 K (Hartree): -418.003445
Internal energy at 298.15 K (Hartree): -417.996083
Enthalpy at 298.15 K (Hartree): -417.995138
Free energy at 298.15 K (Hartree): -418.035896
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1686.950014952
Atomization energy at 298.15 K (kcal/mol): -1697.439455396
Atomization enthalpy at 298.15 K (kcal/mol): -1706.921743895
Atomization free energy at 298.15 K (kcal/mol): -1570.813159268