Molecule SMILES: C1C(CO1)NCC=O
Rotational constants A, B, C (GHz): 7.88734, 0.79934, 0.75949
Dipole moment mu (Debye): 1.2446
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1428.3298
Zero-point vibrational energy (Hartree): 0.140999
Internal energy at 0 K (Hartree): -400.962919
Internal energy at 298.15 K (Hartree): -400.954443
Enthalpy at 298.15 K (Hartree): -400.953499
Free energy at 298.15 K (Hartree): -400.997468
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1577.295954747
Atomization energy at 298.15 K (kcal/mol): -1587.0857226561
Atomization enthalpy at 298.15 K (kcal/mol): -1596.569266173
Atomization free energy at 298.15 K (kcal/mol): -1464.9693337111