Molecule SMILES: CCN=C1CCCCO1
Rotational constants A, B, C (GHz): 3.71175, 0.96003, 0.83031
Dipole moment mu (Debye): 2.6551
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1484.7512
Zero-point vibrational energy (Hartree): 0.195503
Internal energy at 0 K (Hartree): -404.375226
Internal energy at 298.15 K (Hartree): -404.365959
Enthalpy at 298.15 K (Hartree): -404.365015
Free energy at 298.15 K (Hartree): -404.410625
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -2068.164869997
Atomization energy at 298.15 K (kcal/mol): -2081.902297025
Atomization enthalpy at 298.15 K (kcal/mol): -2094.350193058
Atomization free energy at 298.15 K (kcal/mol): -1920.758613334