Molecule SMILES: OC1=CC(OC=N)=CN1
Rotational constants A, B, C (GHz): 6.51886, 0.81551, 0.74046
Dipole moment mu (Debye): 4.1629
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1443.3263
Zero-point vibrational energy (Hartree): 0.112539
Internal energy at 0 K (Hartree): -453.963667
Internal energy at 298.15 K (Hartree): -453.955131
Enthalpy at 298.15 K (Hartree): -453.954187
Free energy at 298.15 K (Hartree): -453.997372
Heat capacity at 298.15 K (cal/mol K): 31.064
Atomization energy at 0 K (kcal/mol): -1525.6557291011
Atomization energy at 298.15 K (kcal/mol): -1533.630740982
Atomization enthalpy at 298.15 K (kcal/mol): -1541.9276649801
Atomization free energy at 298.15 K (kcal/mol): -1423.420707803