Molecule SMILES: CC1=CC(=O)ON=N1
Rotational constants A, B, C (GHz): 4.11877, 1.88, 1.30117
Dipole moment mu (Debye): 4.7289
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.1039
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 863.7057
Zero-point vibrational energy (Hartree): 0.082269
Internal energy at 0 K (Hartree): -414.645094
Internal energy at 298.15 K (Hartree): -414.638176
Enthalpy at 298.15 K (Hartree): -414.637232
Free energy at 298.15 K (Hartree): -414.676385
Heat capacity at 298.15 K (cal/mol K): 24.801
Atomization energy at 0 K (kcal/mol): -1229.938975306
Atomization energy at 298.15 K (kcal/mol): -1236.263011008
Atomization enthalpy at 298.15 K (kcal/mol): -1242.7815745
Atomization free energy at 298.15 K (kcal/mol): -1148.687227459