Molecule SMILES: OC1=C(OC=N)N=CN1
Rotational constants A, B, C (GHz): 3.47484, 1.14757, 0.86983
Dipole moment mu (Debye): 3.8116
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1238.2544
Zero-point vibrational energy (Hartree): 0.101645
Internal energy at 0 K (Hartree): -470.026302
Internal energy at 298.15 K (Hartree): -470.018071
Enthalpy at 298.15 K (Hartree): -470.017127
Free energy at 298.15 K (Hartree): -470.060027
Heat capacity at 298.15 K (cal/mol K): 29.371
Atomization energy at 0 K (kcal/mol): -1416.355583972
Atomization energy at 298.15 K (kcal/mol): -1423.632805845
Atomization enthalpy at 298.15 K (kcal/mol): -1431.3367338381
Atomization free energy at 298.15 K (kcal/mol): -1320.510486821