Molecule SMILES: COC1=NC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.08953, 1.40408, 0.97126
Dipole moment mu (Debye): 3.7073
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1136.2156
Zero-point vibrational energy (Hartree): 0.100726
Internal energy at 0 K (Hartree): -469.980962
Internal energy at 298.15 K (Hartree): -469.973124
Enthalpy at 298.15 K (Hartree): -469.97218
Free energy at 298.15 K (Hartree): -470.01395
Heat capacity at 298.15 K (cal/mol K): 28.158
Atomization energy at 0 K (kcal/mol): -1387.904325912
Atomization energy at 298.15 K (kcal/mol): -1395.428158822
Atomization enthalpy at 298.15 K (kcal/mol): -1403.132086815
Atomization free energy at 298.15 K (kcal/mol): -1291.5967546281