Molecule SMILES: C1OC2C1N1C=NCC21
Rotational constants A, B, C (GHz): 3.15895, 1.79275, 1.65095
Dipole moment mu (Debye): 2.6272
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 876.4605
Zero-point vibrational energy (Hartree): 0.139443
Internal energy at 0 K (Hartree): -417.96216
Internal energy at 298.15 K (Hartree): -417.955704
Enthalpy at 298.15 K (Hartree): -417.95476
Free energy at 298.15 K (Hartree): -417.993102
Heat capacity at 298.15 K (cal/mol K): 25.661
Atomization energy at 0 K (kcal/mol): -1661.043305887
Atomization energy at 298.15 K (kcal/mol): -1672.101269485
Atomization enthalpy at 298.15 K (kcal/mol): -1681.584185493
Atomization free energy at 298.15 K (kcal/mol): -1543.9595391221