Molecule SMILES: CC1=C(O)C(=N)ON=N1
Rotational constants A, B, C (GHz): 2.42241, 1.84221, 1.05328
Dipole moment mu (Debye): 1.9205
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1055.9426
Zero-point vibrational energy (Hartree): 0.098904
Internal energy at 0 K (Hartree): -469.983531
Internal energy at 298.15 K (Hartree): -469.975141
Enthalpy at 298.15 K (Hartree): -469.974197
Free energy at 298.15 K (Hartree): -470.016954
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1389.5163965331
Atomization energy at 298.15 K (kcal/mol): -1396.6938444751
Atomization enthalpy at 298.15 K (kcal/mol): -1404.3977724681
Atomization free energy at 298.15 K (kcal/mol): -1293.481791664