Molecule SMILES: CCCCC1OCC=C1
Rotational constants A, B, C (GHz): 4.79518, 0.67106, 0.62279
Dipole moment mu (Debye): 1.4092
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1882.762
Zero-point vibrational energy (Hartree): 0.205311
Internal energy at 0 K (Hartree): -388.303473
Internal energy at 298.15 K (Hartree): -388.293598
Enthalpy at 298.15 K (Hartree): -388.292654
Free energy at 298.15 K (Hartree): -388.339395
Heat capacity at 298.15 K (cal/mol K): 35.822
Atomization energy at 0 K (kcal/mol): -2171.743388064
Atomization energy at 298.15 K (kcal/mol): -2185.988469873
Atomization enthalpy at 298.15 K (kcal/mol): -2199.029361911
Atomization free energy at 298.15 K (kcal/mol): -2018.2879446411