Molecule SMILES: OCC1=CCCC11CN1
Rotational constants A, B, C (GHz): 2.28818, 1.48353, 0.98836
Dipole moment mu (Debye): 2.2851
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1227.9505
Zero-point vibrational energy (Hartree): 0.171655
Internal energy at 0 K (Hartree): -403.12843
Internal energy at 298.15 K (Hartree): -403.119601
Enthalpy at 298.15 K (Hartree): -403.118657
Free energy at 298.15 K (Hartree): -403.162166
Heat capacity at 298.15 K (cal/mol K): 33.359
Atomization energy at 0 K (kcal/mol): -1913.640778747
Atomization energy at 298.15 K (kcal/mol): -1925.875949229
Atomization enthalpy at 298.15 K (kcal/mol): -1937.137853252
Atomization free energy at 298.15 K (kcal/mol): -1778.561936389