Molecule SMILES: CC(O)C1=NON=N1
Rotational constants A, B, C (GHz): 4.67999, 1.54951, 1.28165
Dipole moment mu (Debye): 2.1034
Isotropic polarizability alpha (Bohr^3): 55.07
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 907.1738
Zero-point vibrational energy (Hartree): 0.094091
Internal energy at 0 K (Hartree): -431.85975
Internal energy at 298.15 K (Hartree): -431.85236
Enthalpy at 298.15 K (Hartree): -431.851416
Free energy at 298.15 K (Hartree): -431.892055
Heat capacity at 298.15 K (cal/mol K): 25.917
Atomization energy at 0 K (kcal/mol): -1215.6907559521
Atomization energy at 298.15 K (kcal/mol): -1222.606532641
Atomization enthalpy at 298.15 K (kcal/mol): -1229.718092138
Atomization free energy at 298.15 K (kcal/mol): -1128.0817144261