Molecule SMILES: OCC1=CC(=O)N=NO1
Rotational constants A, B, C (GHz): 1.72911, 0.96018, 0.62814
Dipole moment mu (Debye): 3.357
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1622.4534
Zero-point vibrational energy (Hartree): 0.08206
Internal energy at 0 K (Hartree): -489.943463
Internal energy at 298.15 K (Hartree): -489.932043
Enthalpy at 298.15 K (Hartree): -489.931098
Free energy at 298.15 K (Hartree): -489.986668
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1376.6443044161
Atomization energy at 298.15 K (kcal/mol): -1381.031847344
Atomization enthalpy at 298.15 K (kcal/mol): -1388.1421518231
Atomization free energy at 298.15 K (kcal/mol): -1293.4855567181