Molecule SMILES: CC1=CC(=N)N=C(N)O1
Rotational constants A, B, C (GHz): 2.06244, 1.85012, 0.98168
Dipole moment mu (Debye): 5.128
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1159.7001
Zero-point vibrational energy (Hartree): 0.125667
Internal energy at 0 K (Hartree): -434.122077
Internal energy at 298.15 K (Hartree): -434.113856
Enthalpy at 298.15 K (Hartree): -434.112912
Free energy at 298.15 K (Hartree): -434.154704
Heat capacity at 298.15 K (cal/mol K): 31.186
Atomization energy at 0 K (kcal/mol): -1612.788491296
Atomization energy at 298.15 K (kcal/mol): -1621.849721256
Atomization enthalpy at 298.15 K (kcal/mol): -1630.739641259
Atomization free energy at 298.15 K (kcal/mol): -1503.1394511631