Molecule SMILES: CC(NC(N)=O)C(C)=O
Rotational constants A, B, C (GHz): 3.12931, 0.95268, 0.79466
Dipole moment mu (Debye): 1.8568
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1458.6149
Zero-point vibrational energy (Hartree): 0.157055
Internal energy at 0 K (Hartree): -456.413812
Internal energy at 298.15 K (Hartree): -456.403291
Enthalpy at 298.15 K (Hartree): -456.402347
Free energy at 298.15 K (Hartree): -456.449903
Heat capacity at 298.15 K (cal/mol K): 37.482
Atomization energy at 0 K (kcal/mol): -1807.440528078
Atomization energy at 298.15 K (kcal/mol): -1817.72414557
Atomization enthalpy at 298.15 K (kcal/mol): -1828.393053588
Atomization free energy at 298.15 K (kcal/mol): -1679.96081971