Molecule SMILES: CC1=CC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.30567, 1.21129, 0.80237
Dipole moment mu (Debye): 3.5553
Isotropic polarizability alpha (Bohr^3): 57.7
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1303.5604
Zero-point vibrational energy (Hartree): 0.076604
Internal energy at 0 K (Hartree): -414.730841
Internal energy at 298.15 K (Hartree): -414.720129
Enthalpy at 298.15 K (Hartree): -414.719185
Free energy at 298.15 K (Hartree): -414.773482
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1283.745989529
Atomization energy at 298.15 K (kcal/mol): -1287.689256085
Atomization enthalpy at 298.15 K (kcal/mol): -1294.207819577
Atomization free energy at 298.15 K (kcal/mol): -1209.6164688321