Molecule SMILES: CN1C2C3OC=NC2C13
Rotational constants A, B, C (GHz): 4.4034, 1.47056, 1.26879
Dipole moment mu (Debye): 0.9266
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 990.6973
Zero-point vibrational energy (Hartree): 0.138255
Internal energy at 0 K (Hartree): -417.938202
Internal energy at 298.15 K (Hartree): -417.931467
Enthalpy at 298.15 K (Hartree): -417.930523
Free energy at 298.15 K (Hartree): -417.969023
Heat capacity at 298.15 K (cal/mol K): 27.245
Atomization energy at 0 K (kcal/mol): -1646.009445265
Atomization energy at 298.15 K (kcal/mol): -1656.892333852
Atomization enthalpy at 298.15 K (kcal/mol): -1666.37524986
Atomization free energy at 298.15 K (kcal/mol): -1528.849749911