Molecule SMILES: COC1=CC(=O)ON=N1
Rotational constants A, B, C (GHz): 4.12702, 1.18719, 0.92739
Dipole moment mu (Debye): 5.0851
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.1029
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1166.0507
Zero-point vibrational energy (Hartree): 0.087483
Internal energy at 0 K (Hartree): -489.854555
Internal energy at 298.15 K (Hartree): -489.846715
Enthalpy at 298.15 K (Hartree): -489.84577
Free energy at 298.15 K (Hartree): -489.887446
Heat capacity at 298.15 K (cal/mol K): 27.775
Atomization energy at 0 K (kcal/mol): -1320.8537342441
Atomization energy at 298.15 K (kcal/mol): -1327.4877593921
Atomization enthalpy at 298.15 K (kcal/mol): -1334.5980638711
Atomization free energy at 298.15 K (kcal/mol): -1231.22285872