Molecule SMILES: CCNC(=O)C(C)O
Rotational constants A, B, C (GHz): 3.94242, 1.12567, 0.97319
Dipole moment mu (Debye): 4.2154
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1255.5419
Zero-point vibrational energy (Hartree): 0.163857
Internal energy at 0 K (Hartree): -402.241402
Internal energy at 298.15 K (Hartree): -402.231653
Enthalpy at 298.15 K (Hartree): -402.230709
Free energy at 298.15 K (Hartree): -402.277544
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1751.70392368
Atomization energy at 298.15 K (kcal/mol): -1762.47197812
Atomization enthalpy at 298.15 K (kcal/mol): -1773.141513647
Atomization free energy at 298.15 K (kcal/mol): -1627.005962709