Molecule SMILES: OCC(CC#N)NC=O
Rotational constants A, B, C (GHz): 1.71869, 1.38266, 0.86819
Dipole moment mu (Debye): 6.9738
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1320.9596
Zero-point vibrational energy (Hartree): 0.134925
Internal energy at 0 K (Hartree): -455.178352
Internal energy at 298.15 K (Hartree): -455.168461
Enthalpy at 298.15 K (Hartree): -455.167517
Free energy at 298.15 K (Hartree): -455.214427
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1660.0298788521
Atomization energy at 298.15 K (kcal/mol): -1668.931721526
Atomization enthalpy at 298.15 K (kcal/mol): -1678.414637534
Atomization free energy at 298.15 K (kcal/mol): -1545.9110921121