Molecule SMILES: C(C(=O)N)NC=O
Rotational constants A, B, C (GHz): 7.72005, 1.35061, 1.15771
Dipole moment mu (Debye): 3.8149
Isotropic polarizability alpha (Bohr^3): 51.93
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 938.4028
Zero-point vibrational energy (Hartree): 0.101186
Internal energy at 0 K (Hartree): -377.834156
Internal energy at 298.15 K (Hartree): -377.826233
Enthalpy at 298.15 K (Hartree): -377.825289
Free energy at 298.15 K (Hartree): -377.86796
Heat capacity at 298.15 K (cal/mol K): 26.196
Atomization energy at 0 K (kcal/mol): -1252.082512898
Atomization energy at 298.15 K (kcal/mol): -1258.66382729
Atomization enthalpy at 298.15 K (kcal/mol): -1265.776014296
Atomization free energy at 298.15 K (kcal/mol): -1168.163851801