Molecule SMILES: CC(N)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.45554, 1.18707, 1.05373
Dipole moment mu (Debye): 5.2688
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1125.7145
Zero-point vibrational energy (Hartree): 0.129509
Internal energy at 0 K (Hartree): -417.100694
Internal energy at 298.15 K (Hartree): -417.091692
Enthalpy at 298.15 K (Hartree): -417.090747
Free energy at 298.15 K (Hartree): -417.134929
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1515.146835878
Atomization energy at 298.15 K (kcal/mol): -1523.7173538
Atomization enthalpy at 298.15 K (kcal/mol): -1532.607273803
Atomization free energy at 298.15 K (kcal/mol): -1409.000550983