Molecule SMILES: CN(C)C(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.00893, 1.35448, 0.97701
Dipole moment mu (Debye): 3.1077
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1288.5576
Zero-point vibrational energy (Hartree): 0.18092
Internal energy at 0 K (Hartree): -457.5549
Internal energy at 298.15 K (Hartree): -457.544076
Enthalpy at 298.15 K (Hartree): -457.543132
Free energy at 298.15 K (Hartree): -457.590861
Heat capacity at 298.15 K (cal/mol K): 39.194
Atomization energy at 0 K (kcal/mol): -1895.631897956
Atomization energy at 298.15 K (kcal/mol): -1907.502485709
Atomization enthalpy at 298.15 K (kcal/mol): -1919.357385737
Atomization free energy at 298.15 K (kcal/mol): -1754.699651646