Molecule SMILES: CC(O)C1=C(O)C=NN1
Rotational constants A, B, C (GHz): 2.51702, 1.48873, 0.96689
Dipole moment mu (Debye): 1.8982
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1175.0295
Zero-point vibrational energy (Hartree): 0.136404
Internal energy at 0 K (Hartree): -455.156923
Internal energy at 298.15 K (Hartree): -455.147985
Enthalpy at 298.15 K (Hartree): -455.147041
Free energy at 298.15 K (Hartree): -455.190816
Heat capacity at 298.15 K (cal/mol K): 33.002
Atomization energy at 0 K (kcal/mol): -1646.5829884911
Atomization energy at 298.15 K (kcal/mol): -1656.0828472421
Atomization enthalpy at 298.15 K (kcal/mol): -1665.5657632501
Atomization free energy at 298.15 K (kcal/mol): -1531.094977113