Molecule SMILES: OC1=CNC(OC=N)=C1
Rotational constants A, B, C (GHz): 5.02915, 0.87377, 0.75784
Dipole moment mu (Debye): 1.8411
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1412.5935
Zero-point vibrational energy (Hartree): 0.112388
Internal energy at 0 K (Hartree): -453.96152
Internal energy at 298.15 K (Hartree): -453.952895
Enthalpy at 298.15 K (Hartree): -453.951951
Free energy at 298.15 K (Hartree): -453.995397
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1524.3084672781
Atomization energy at 298.15 K (kcal/mol): -1532.227630858
Atomization enthalpy at 298.15 K (kcal/mol): -1540.524554856
Atomization free energy at 298.15 K (kcal/mol): -1422.1813775281