Molecule SMILES: CCCC(C)OC=NC
Rotational constants A, B, C (GHz): 2.57682, 0.71122, 0.58448
Dipole moment mu (Debye): 2.8011
Isotropic polarizability alpha (Bohr^3): 91.86
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 2019.2133
Zero-point vibrational energy (Hartree): 0.214162
Internal energy at 0 K (Hartree): -405.560369
Internal energy at 298.15 K (Hartree): -405.548786
Enthalpy at 298.15 K (Hartree): -405.547842
Free energy at 298.15 K (Hartree): -405.598242
Heat capacity at 298.15 K (cal/mol K): 40.567
Atomization energy at 0 K (kcal/mol): -2184.00114887
Atomization energy at 298.15 K (kcal/mol): -2198.0623705421
Atomization enthalpy at 298.15 K (kcal/mol): -2211.696258585
Atomization free energy at 298.15 K (kcal/mol): -2024.7763877011