Molecule SMILES: CC(=O)CC1COC=N1
Rotational constants A, B, C (GHz): 3.7939, 0.96815, 0.86488
Dipole moment mu (Debye): 2.8157
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1346.0298
Zero-point vibrational energy (Hartree): 0.147252
Internal energy at 0 K (Hartree): -439.120089
Internal energy at 298.15 K (Hartree): -439.111147
Enthalpy at 298.15 K (Hartree): -439.110202
Free energy at 298.15 K (Hartree): -439.155357
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1772.0734933291
Atomization energy at 298.15 K (kcal/mol): -1782.4600222971
Atomization enthalpy at 298.15 K (kcal/mol): -1792.535306801
Atomization free energy at 298.15 K (kcal/mol): -1651.0709328591