Molecule SMILES: CCCC1CCOC=N1
Rotational constants A, B, C (GHz): 4.3209, 0.81432, 0.72092
Dipole moment mu (Debye): 1.9841
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1630.1895
Zero-point vibrational energy (Hartree): 0.195524
Internal energy at 0 K (Hartree): -404.374516
Internal energy at 298.15 K (Hartree): -404.365273
Enthalpy at 298.15 K (Hartree): -404.364329
Free energy at 298.15 K (Hartree): -404.409124
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -2067.7193386071
Atomization energy at 298.15 K (kcal/mol): -2081.4718258511
Atomization enthalpy at 298.15 K (kcal/mol): -2093.919721884
Atomization free energy at 298.15 K (kcal/mol): -1919.8167223251