Molecule SMILES: c1nc(no1)OCC=O
Rotational constants A, B, C (GHz): 7.59155, 0.76057, 0.69431
Dipole moment mu (Debye): 2.3639
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1475.1137
Zero-point vibrational energy (Hartree): 0.088089
Internal energy at 0 K (Hartree): -489.87331
Internal energy at 298.15 K (Hartree): -489.865455
Enthalpy at 298.15 K (Hartree): -489.864511
Free energy at 298.15 K (Hartree): -489.907444
Heat capacity at 298.15 K (cal/mol K): 26.372
Atomization energy at 0 K (kcal/mol): -1332.6226655391
Atomization energy at 298.15 K (kcal/mol): -1339.247278052
Atomization enthalpy at 298.15 K (kcal/mol): -1346.35821004
Atomization free energy at 298.15 K (kcal/mol): -1243.771783702