Molecule SMILES: CC(=O)CCOC=NC
Rotational constants A, B, C (GHz): 7.39557, 0.49531, 0.4696
Dipole moment mu (Debye): 1.4524
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 2322.4633
Zero-point vibrational energy (Hartree): 0.166534
Internal energy at 0 K (Hartree): -440.302308
Internal energy at 298.15 K (Hartree): -440.291083
Enthalpy at 298.15 K (Hartree): -440.290139
Free energy at 298.15 K (Hartree): -440.341448
Heat capacity at 298.15 K (cal/mol K): 37.014
Atomization energy at 0 K (kcal/mol): -1886.074935886
Atomization energy at 298.15 K (kcal/mol): -1896.805967295
Atomization enthalpy at 298.15 K (kcal/mol): -1908.067871318
Atomization free energy at 298.15 K (kcal/mol): -1754.131128492