Molecule SMILES: COCC(C)NC(N)=O
Rotational constants A, B, C (GHz): 3.02129, 0.83447, 0.72164
Dipole moment mu (Debye): 3.878
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1630.0092
Zero-point vibrational energy (Hartree): 0.18125
Internal energy at 0 K (Hartree): -457.580039
Internal energy at 298.15 K (Hartree): -457.56918
Enthalpy at 298.15 K (Hartree): -457.568236
Free energy at 298.15 K (Hartree): -457.616723
Heat capacity at 298.15 K (cal/mol K): 38.52
Atomization energy at 0 K (kcal/mol): -1911.4068467071
Atomization energy at 298.15 K (kcal/mol): -1923.255471645
Atomization enthalpy at 298.15 K (kcal/mol): -1935.110371673
Atomization free energy at 298.15 K (kcal/mol): -1770.928289404