Molecule SMILES: C1OC1C1=NC2CC2N1
Rotational constants A, B, C (GHz): 4.81596, 1.12508, 1.03909
Dipole moment mu (Debye): 1.774
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1164.5097
Zero-point vibrational energy (Hartree): 0.137703
Internal energy at 0 K (Hartree): -417.976543
Internal energy at 298.15 K (Hartree): -417.969221
Enthalpy at 298.15 K (Hartree): -417.968277
Free energy at 298.15 K (Hartree): -418.008551
Heat capacity at 298.15 K (cal/mol K): 28.566
Atomization energy at 0 K (kcal/mol): -1670.068767834
Atomization energy at 298.15 K (kcal/mol): -1680.583308638
Atomization enthalpy at 298.15 K (kcal/mol): -1690.066224646
Atomization free energy at 298.15 K (kcal/mol): -1553.6539256631