Molecule SMILES: C1CN1C1=NCC2OC12
Rotational constants A, B, C (GHz): 3.91922, 1.29644, 1.0814
Dipole moment mu (Debye): 1.0463
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1116.5519
Zero-point vibrational energy (Hartree): 0.137329
Internal energy at 0 K (Hartree): -417.963238
Internal energy at 298.15 K (Hartree): -417.955896
Enthalpy at 298.15 K (Hartree): -417.954952
Free energy at 298.15 K (Hartree): -417.995401
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1661.719760589
Atomization energy at 298.15 K (kcal/mol): -1672.221751213
Atomization enthalpy at 298.15 K (kcal/mol): -1681.704667221
Atomization free energy at 298.15 K (kcal/mol): -1545.402182313