Molecule SMILES: CC1=C(OC(=N)O1)C=O
Rotational constants A, B, C (GHz): 2.43125, 1.4967, 0.93177
Dipole moment mu (Debye): 3.8295
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1173.0931
Zero-point vibrational energy (Hartree): 0.099656
Internal energy at 0 K (Hartree): -473.860228
Internal energy at 298.15 K (Hartree): -473.852167
Enthalpy at 298.15 K (Hartree): -473.851222
Free energy at 298.15 K (Hartree): -473.893188
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1473.0177641451
Atomization energy at 298.15 K (kcal/mol): -1480.4022900571
Atomization enthalpy at 298.15 K (kcal/mol): -1488.1055905411
Atomization free energy at 298.15 K (kcal/mol): -1377.0528127751