Molecule SMILES: CC(O)(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.9233, 1.75379, 1.45215
Dipole moment mu (Debye): 4.5806
Isotropic polarizability alpha (Bohr^3): 57.94
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 899.7156
Zero-point vibrational energy (Hartree): 0.115287
Internal energy at 0 K (Hartree): -436.974764
Internal energy at 298.15 K (Hartree): -436.965524
Enthalpy at 298.15 K (Hartree): -436.96458
Free energy at 298.15 K (Hartree): -437.008772
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1448.3955660031
Atomization energy at 298.15 K (kcal/mol): -1455.928184039
Atomization enthalpy at 298.15 K (kcal/mol): -1464.225735546
Atomization free energy at 298.15 K (kcal/mol): -1348.8444006981