Molecule SMILES: CC(=O)COC=NC
Rotational constants A, B, C (GHz): 5.56704, 0.94757, 0.85619
Dipole moment mu (Debye): 4.3079
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1365.2259
Zero-point vibrational energy (Hartree): 0.138416
Internal energy at 0 K (Hartree): -401.008601
Internal energy at 298.15 K (Hartree): -400.9991
Enthalpy at 298.15 K (Hartree): -400.998156
Free energy at 298.15 K (Hartree): -401.04378
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1605.961820885
Atomization energy at 298.15 K (kcal/mol): -1615.108392069
Atomization enthalpy at 298.15 K (kcal/mol): -1624.591935586
Atomization free energy at 298.15 K (kcal/mol): -1494.030530519