Molecule SMILES: OC1=NOC=C1C1CN1
Rotational constants A, B, C (GHz): 3.33913, 1.36535, 1.04169
Dipole moment mu (Debye): 0.9963
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1093.3046
Zero-point vibrational energy (Hartree): 0.114311
Internal energy at 0 K (Hartree): -453.907897
Internal energy at 298.15 K (Hartree): -453.900485
Enthalpy at 298.15 K (Hartree): -453.899541
Free energy at 298.15 K (Hartree): -453.940191
Heat capacity at 298.15 K (cal/mol K): 27.97
Atomization energy at 0 K (kcal/mol): -1490.659552171
Atomization energy at 298.15 K (kcal/mol): -1499.339884168
Atomization enthalpy at 298.15 K (kcal/mol): -1507.636808166
Atomization free energy at 298.15 K (kcal/mol): -1387.539115674