Molecule SMILES: C1NC11COC=NC1
Rotational constants A, B, C (GHz): 3.98638, 1.95378, 1.57132
Dipole moment mu (Debye): 2.1685
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 825.3714
Zero-point vibrational energy (Hartree): 0.133321
Internal energy at 0 K (Hartree): -379.901813
Internal energy at 298.15 K (Hartree): -379.895147
Enthalpy at 298.15 K (Hartree): -379.894202
Free energy at 298.15 K (Hartree): -379.932665
Heat capacity at 298.15 K (cal/mol K): 25.493
Atomization energy at 0 K (kcal/mol): -1527.023071212
Atomization energy at 298.15 K (kcal/mol): -1537.060077667
Atomization enthalpy at 298.15 K (kcal/mol): -1545.94999767
Atomization free energy at 298.15 K (kcal/mol): -1419.009947042