Molecule SMILES: COCCC1CC1C
Rotational constants A, B, C (GHz): 5.50244, 0.7883, 0.73967
Dipole moment mu (Debye): 0.9562
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1614.2538
Zero-point vibrational energy (Hartree): 0.198787
Internal energy at 0 K (Hartree): -350.184973
Internal energy at 298.15 K (Hartree): -350.175127
Enthalpy at 298.15 K (Hartree): -350.174183
Free energy at 298.15 K (Hartree): -350.220366
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -2001.2316225121
Atomization energy at 298.15 K (kcal/mol): -2014.605721829
Atomization enthalpy at 298.15 K (kcal/mol): -2027.054245371
Atomization free energy at 298.15 K (kcal/mol): -1856.571345233