Molecule SMILES: OCC1=CCCC2CC12
Rotational constants A, B, C (GHz): 2.81836, 1.26573, 0.94512
Dipole moment mu (Debye): 1.3489
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1282.2187
Zero-point vibrational energy (Hartree): 0.18395
Internal energy at 0 K (Hartree): -387.087724
Internal energy at 298.15 K (Hartree): -387.079009
Enthalpy at 298.15 K (Hartree): -387.078065
Free energy at 298.15 K (Hartree): -387.121224
Heat capacity at 298.15 K (cal/mol K): 33.491
Atomization energy at 0 K (kcal/mol): -2036.701568737
Atomization energy at 298.15 K (kcal/mol): -2049.8974554981
Atomization enthalpy at 298.15 K (kcal/mol): -2061.752355526
Atomization free energy at 298.15 K (kcal/mol): -1895.0972602881