Molecule SMILES: C1OC2CCCC1C=C2
Rotational constants A, B, C (GHz): 2.1476, 2.00933, 1.72232
Dipole moment mu (Debye): 1.4442
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 959.44
Zero-point vibrational energy (Hartree): 0.186829
Internal energy at 0 K (Hartree): -387.104537
Internal energy at 298.15 K (Hartree): -387.097348
Enthalpy at 298.15 K (Hartree): -387.096404
Free energy at 298.15 K (Hartree): -387.135726
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -2047.251877554
Atomization energy at 298.15 K (kcal/mol): -2061.4053430491
Atomization enthalpy at 298.15 K (kcal/mol): -2073.260243077
Atomization free energy at 298.15 K (kcal/mol): -1904.1973958061