Molecule SMILES: c1c(oc(n1)N)CC=O
Rotational constants A, B, C (GHz): 4.53399, 0.87991, 0.79543
Dipole moment mu (Debye): 2.9188
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1385.0824
Zero-point vibrational energy (Hartree): 0.112372
Internal energy at 0 K (Hartree): -453.989074
Internal energy at 298.15 K (Hartree): -453.980619
Enthalpy at 298.15 K (Hartree): -453.979675
Free energy at 298.15 K (Hartree): -454.023579
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1541.598850264
Atomization energy at 298.15 K (kcal/mol): -1549.624690374
Atomization enthalpy at 298.15 K (kcal/mol): -1557.921614372
Atomization free energy at 298.15 K (kcal/mol): -1439.865836166