Molecule SMILES: CC(N(C)C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.73115, 1.07448, 0.93673
Dipole moment mu (Debye): 0.9851
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1305.2126
Zero-point vibrational energy (Hartree): 0.157582
Internal energy at 0 K (Hartree): -456.405071
Internal energy at 298.15 K (Hartree): -456.39462
Enthalpy at 298.15 K (Hartree): -456.393675
Free energy at 298.15 K (Hartree): -456.441099
Heat capacity at 298.15 K (cal/mol K): 36.816
Atomization energy at 0 K (kcal/mol): -1801.9554719091
Atomization energy at 298.15 K (kcal/mol): -1812.283015031
Atomization enthalpy at 298.15 K (kcal/mol): -1822.95129554
Atomization free energy at 298.15 K (kcal/mol): -1674.436230474