Molecule SMILES: CNC(=O)C(C)C(C)=O
Rotational constants A, B, C (GHz): 2.43607, 1.10373, 0.95527
Dipole moment mu (Debye): 2.1794
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1363.5398
Zero-point vibrational energy (Hartree): 0.168242
Internal energy at 0 K (Hartree): -440.3477
Internal energy at 298.15 K (Hartree): -440.336767
Enthalpy at 298.15 K (Hartree): -440.335823
Free energy at 298.15 K (Hartree): -440.384883
Heat capacity at 298.15 K (cal/mol K): 37.422
Atomization energy at 0 K (kcal/mol): -1914.558824414
Atomization energy at 298.15 K (kcal/mol): -1925.473088451
Atomization enthalpy at 298.15 K (kcal/mol): -1936.734992474
Atomization free energy at 298.15 K (kcal/mol): -1781.386981907