Molecule SMILES: CCC(C)COC=NC
Rotational constants A, B, C (GHz): 5.98876, 0.52586, 0.50319
Dipole moment mu (Debye): 2.7902
Isotropic polarizability alpha (Bohr^3): 92.17
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 2295.6144
Zero-point vibrational energy (Hartree): 0.214376
Internal energy at 0 K (Hartree): -405.55478
Internal energy at 298.15 K (Hartree): -405.543142
Enthalpy at 298.15 K (Hartree): -405.542197
Free energy at 298.15 K (Hartree): -405.593007
Heat capacity at 298.15 K (cal/mol K): 40.446
Atomization energy at 0 K (kcal/mol): -2180.4940010691
Atomization energy at 298.15 K (kcal/mol): -2194.5207097461
Atomization enthalpy at 298.15 K (kcal/mol): -2208.15397028
Atomization free energy at 298.15 K (kcal/mol): -2021.4913780861