Molecule SMILES: CCC(=O)COC=NC
Rotational constants A, B, C (GHz): 3.02329, 0.73548, 0.64379
Dipole moment mu (Debye): 1.36
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1802.4861
Zero-point vibrational energy (Hartree): 0.166771
Internal energy at 0 K (Hartree): -440.298338
Internal energy at 298.15 K (Hartree): -440.287416
Enthalpy at 298.15 K (Hartree): -440.286472
Free energy at 298.15 K (Hartree): -440.336795
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -1883.5837251561
Atomization energy at 298.15 K (kcal/mol): -1894.504891792
Atomization enthalpy at 298.15 K (kcal/mol): -1905.766795815
Atomization free energy at 298.15 K (kcal/mol): -1751.211329115