Molecule SMILES: OCC1=CC(=O)ON=N1
Rotational constants A, B, C (GHz): 3.82181, 1.13918, 0.91109
Dipole moment mu (Debye): 3.4469
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): -0.1127
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1183.562
Zero-point vibrational energy (Hartree): 0.087709
Internal energy at 0 K (Hartree): -489.850941
Internal energy at 298.15 K (Hartree): -489.843093
Enthalpy at 298.15 K (Hartree): -489.842149
Free energy at 298.15 K (Hartree): -489.883996
Heat capacity at 298.15 K (cal/mol K): 28.053
Atomization energy at 0 K (kcal/mol): -1318.5859167181
Atomization energy at 298.15 K (kcal/mol): -1325.2149217941
Atomization enthalpy at 298.15 K (kcal/mol): -1332.3258537821
Atomization free energy at 298.15 K (kcal/mol): -1229.0579526701