Molecule SMILES: c1c2c(c[nH]1)OC=NC2
Rotational constants A, B, C (GHz): 3.79671, 1.61475, 1.14079
Dipole moment mu (Debye): 3.5302
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 992.6767
Zero-point vibrational energy (Hartree): 0.116592
Internal energy at 0 K (Hartree): -416.847956
Internal energy at 298.15 K (Hartree): -416.841279
Enthalpy at 298.15 K (Hartree): -416.840335
Free energy at 298.15 K (Hartree): -416.879091
Heat capacity at 298.15 K (cal/mol K): 26.304
Atomization energy at 0 K (kcal/mol): -1589.7218879651
Atomization energy at 298.15 K (kcal/mol): -1598.864066586
Atomization enthalpy at 298.15 K (kcal/mol): -1607.160990584
Atomization free energy at 298.15 K (kcal/mol): -1486.130192209