Molecule SMILES: CC(NC(C)=O)C(N)=O
Rotational constants A, B, C (GHz): 2.57835, 1.12109, 0.90786
Dipole moment mu (Debye): 3.004
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1343.1872
Zero-point vibrational energy (Hartree): 0.157837
Internal energy at 0 K (Hartree): -456.426195
Internal energy at 298.15 K (Hartree): -456.415771
Enthalpy at 298.15 K (Hartree): -456.414827
Free energy at 298.15 K (Hartree): -456.462561
Heat capacity at 298.15 K (cal/mol K): 36.927
Atomization energy at 0 K (kcal/mol): -1815.2109720251
Atomization energy at 298.15 K (kcal/mol): -1825.55545789
Atomization enthalpy at 298.15 K (kcal/mol): -1836.224365908
Atomization free energy at 298.15 K (kcal/mol): -1687.903828632