Molecule SMILES: COC1=NOC=NC1=N
Rotational constants A, B, C (GHz): 2.75598, 1.64063, 1.03513
Dipole moment mu (Debye): 1.7044
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1077.1228
Zero-point vibrational energy (Hartree): 0.101466
Internal energy at 0 K (Hartree): -469.975748
Internal energy at 298.15 K (Hartree): -469.968065
Enthalpy at 298.15 K (Hartree): -469.967121
Free energy at 298.15 K (Hartree): -470.008366
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1384.6324939861
Atomization energy at 298.15 K (kcal/mol): -1392.253590791
Atomization enthalpy at 298.15 K (kcal/mol): -1399.9575187841
Atomization free energy at 298.15 K (kcal/mol): -1288.092744372