Molecule SMILES: CN=C1OC2CNC2=C1
Rotational constants A, B, C (GHz): 4.97862, 1.10749, 0.95672
Dipole moment mu (Debye): 3.5268
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1226.4135
Zero-point vibrational energy (Hartree): 0.136308
Internal energy at 0 K (Hartree): -417.968741
Internal energy at 298.15 K (Hartree): -417.960622
Enthalpy at 298.15 K (Hartree): -417.959677
Free energy at 298.15 K (Hartree): -418.002328
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1665.1729426161
Atomization energy at 298.15 K (kcal/mol): -1675.187358747
Atomization enthalpy at 298.15 K (kcal/mol): -1684.669647246
Atomization free energy at 298.15 K (kcal/mol): -1549.748937156