Molecule SMILES: CC(N)C(=O)N(C)C=O
Rotational constants A, B, C (GHz): 2.60659, 1.11702, 0.88505
Dipole moment mu (Debye): 0.7973
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1348.5892
Zero-point vibrational energy (Hartree): 0.157929
Internal energy at 0 K (Hartree): -456.393283
Internal energy at 298.15 K (Hartree): -456.382831
Enthalpy at 298.15 K (Hartree): -456.381887
Free energy at 298.15 K (Hartree): -456.429205
Heat capacity at 298.15 K (cal/mol K): 36.41
Atomization energy at 0 K (kcal/mol): -1794.558395817
Atomization energy at 298.15 K (kcal/mol): -1804.88531143
Atomization enthalpy at 298.15 K (kcal/mol): -1815.554219448
Atomization free energy at 298.15 K (kcal/mol): -1666.972638428