Molecule SMILES: CC1=CCCCOC1
Rotational constants A, B, C (GHz): 3.20128, 1.78383, 1.23998
Dipole moment mu (Debye): 1.1351
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1028.2201
Zero-point vibrational energy (Hartree): 0.178366
Internal energy at 0 K (Hartree): -349.011946
Internal energy at 298.15 K (Hartree): -349.003969
Enthalpy at 298.15 K (Hartree): -349.003025
Free energy at 298.15 K (Hartree): -349.044329
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -1892.9982426831
Atomization energy at 298.15 K (kcal/mol): -1905.7680508331
Atomization enthalpy at 298.15 K (kcal/mol): -1917.030582365
Atomization free energy at 298.15 K (kcal/mol): -1759.8201250861