Molecule SMILES: CC(C)(C)COC=NC
Rotational constants A, B, C (GHz): 4.02192, 0.64508, 0.63899
Dipole moment mu (Debye): 2.6422
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1940.1511
Zero-point vibrational energy (Hartree): 0.213349
Internal energy at 0 K (Hartree): -405.557858
Internal energy at 298.15 K (Hartree): -405.546184
Enthalpy at 298.15 K (Hartree): -405.545239
Free energy at 298.15 K (Hartree): -405.595771
Heat capacity at 298.15 K (cal/mol K): 41.53
Atomization energy at 0 K (kcal/mol): -2182.425473771
Atomization energy at 298.15 K (kcal/mol): -2196.429592124
Atomization enthalpy at 298.15 K (kcal/mol): -2210.062852658
Atomization free energy at 298.15 K (kcal/mol): -2023.225812962