Molecule SMILES: CCCCCOC=NC
Rotational constants A, B, C (GHz): 11.93386, 0.38488, 0.37808
Dipole moment mu (Debye): 2.9065
Isotropic polarizability alpha (Bohr^3): 92.94
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 2946.7938
Zero-point vibrational energy (Hartree): 0.214674
Internal energy at 0 K (Hartree): -405.554583
Internal energy at 298.15 K (Hartree): -405.542814
Enthalpy at 298.15 K (Hartree): -405.54187
Free energy at 298.15 K (Hartree): -405.593801
Heat capacity at 298.15 K (cal/mol K): 39.861
Atomization energy at 0 K (kcal/mol): -2180.370381796
Atomization energy at 298.15 K (kcal/mol): -2194.3148867941
Atomization enthalpy at 298.15 K (kcal/mol): -2207.948774837
Atomization free energy at 298.15 K (kcal/mol): -2021.989620232