Molecule SMILES: C1C2C3OC=NC3CN12
Rotational constants A, B, C (GHz): 3.13461, 1.84152, 1.51645
Dipole moment mu (Debye): 1.1488
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 892.4393
Zero-point vibrational energy (Hartree): 0.140105
Internal energy at 0 K (Hartree): -417.999386
Internal energy at 298.15 K (Hartree): -417.992989
Enthalpy at 298.15 K (Hartree): -417.992045
Free energy at 298.15 K (Hartree): -418.030232
Heat capacity at 298.15 K (cal/mol K): 25.83
Atomization energy at 0 K (kcal/mol): -1684.4029559211
Atomization energy at 298.15 K (kcal/mol): -1695.49794255
Atomization enthalpy at 298.15 K (kcal/mol): -1704.980858558
Atomization free energy at 298.15 K (kcal/mol): -1567.258948292