Molecule SMILES: CCCC1COC1=NC
Rotational constants A, B, C (GHz): 2.39798, 0.99127, 0.74684
Dipole moment mu (Debye): 1.882
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1605.5
Zero-point vibrational energy (Hartree): 0.193106
Internal energy at 0 K (Hartree): -404.353431
Internal energy at 298.15 K (Hartree): -404.343072
Enthalpy at 298.15 K (Hartree): -404.342127
Free energy at 298.15 K (Hartree): -404.389806
Heat capacity at 298.15 K (cal/mol K): 36.328
Atomization energy at 0 K (kcal/mol): -2054.4883113421
Atomization energy at 298.15 K (kcal/mol): -2067.5404985421
Atomization enthalpy at 298.15 K (kcal/mol): -2079.987767066
Atomization free energy at 298.15 K (kcal/mol): -1907.6945034631