Molecule SMILES: c1c(n[nH]n1)OCC=O
Rotational constants A, B, C (GHz): 7.5262, 0.74651, 0.68203
Dipole moment mu (Debye): 1.8432
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1511.3971
Zero-point vibrational energy (Hartree): 0.100877
Internal energy at 0 K (Hartree): -469.997999
Internal energy at 298.15 K (Hartree): -469.989841
Enthalpy at 298.15 K (Hartree): -469.988897
Free energy at 298.15 K (Hartree): -470.032462
Heat capacity at 298.15 K (cal/mol K): 27.681
Atomization energy at 0 K (kcal/mol): -1398.595196745
Atomization energy at 298.15 K (kcal/mol): -1405.918226775
Atomization enthalpy at 298.15 K (kcal/mol): -1413.622154768
Atomization free energy at 298.15 K (kcal/mol): -1303.213201236