Molecule SMILES: c1cnc([nH]1)OCC=O
Rotational constants A, B, C (GHz): 7.24342, 0.75841, 0.68947
Dipole moment mu (Debye): 4.0156
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1523.1402
Zero-point vibrational energy (Hartree): 0.11222
Internal energy at 0 K (Hartree): -453.978597
Internal energy at 298.15 K (Hartree): -453.970184
Enthalpy at 298.15 K (Hartree): -453.96924
Free energy at 298.15 K (Hartree): -454.013651
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1535.024438471
Atomization energy at 298.15 K (kcal/mol): -1543.076633959
Atomization enthalpy at 298.15 K (kcal/mol): -1551.373557957
Atomization free energy at 298.15 K (kcal/mol): -1433.635926814