Molecule SMILES: CCCCC1=NCCO1
Rotational constants A, B, C (GHz): 5.3879, 0.65152, 0.59402
Dipole moment mu (Debye): 1.0839
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1932.7749
Zero-point vibrational energy (Hartree): 0.194487
Internal energy at 0 K (Hartree): -404.382346
Internal energy at 298.15 K (Hartree): -404.372411
Enthalpy at 298.15 K (Hartree): -404.371466
Free energy at 298.15 K (Hartree): -404.418945
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -2072.632734077
Atomization energy at 298.15 K (kcal/mol): -2085.9509850931
Atomization enthalpy at 298.15 K (kcal/mol): -2098.398253617
Atomization free energy at 298.15 K (kcal/mol): -1925.9794882141