Molecule SMILES: CCCC1COC(C)=N1
Rotational constants A, B, C (GHz): 3.55081, 0.82798, 0.71932
Dipole moment mu (Debye): 0.9848
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1665.4472
Zero-point vibrational energy (Hartree): 0.193883
Internal energy at 0 K (Hartree): -404.387206
Internal energy at 298.15 K (Hartree): -404.377222
Enthalpy at 298.15 K (Hartree): -404.376278
Free energy at 298.15 K (Hartree): -404.423173
Heat capacity at 298.15 K (cal/mol K): 35.642
Atomization energy at 0 K (kcal/mol): -2075.6824278171
Atomization energy at 298.15 K (kcal/mol): -2088.9699308921
Atomization enthalpy at 298.15 K (kcal/mol): -2101.417826925
Atomization free energy at 298.15 K (kcal/mol): -1928.6325962661