Molecule SMILES: CCCCN=C1CCO1
Rotational constants A, B, C (GHz): 5.69088, 0.56407, 0.54675
Dipole moment mu (Debye): 2.0707
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 2121.0338
Zero-point vibrational energy (Hartree): 0.193488
Internal energy at 0 K (Hartree): -404.352048
Internal energy at 298.15 K (Hartree): -404.341931
Enthalpy at 298.15 K (Hartree): -404.340987
Free energy at 298.15 K (Hartree): -404.389037
Heat capacity at 298.15 K (cal/mol K): 35.629
Atomization energy at 0 K (kcal/mol): -2053.6204663951
Atomization energy at 298.15 K (kcal/mol): -2066.8245107731
Atomization enthalpy at 298.15 K (kcal/mol): -2079.272406806
Atomization free energy at 298.15 K (kcal/mol): -1907.211949042