Molecule SMILES: CCCC1CC1C(C)O
Rotational constants A, B, C (GHz): 3.22428, 0.76073, 0.68564
Dipole moment mu (Debye): 1.4501
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1802.3707
Zero-point vibrational energy (Hartree): 0.227387
Internal energy at 0 K (Hartree): -389.486355
Internal energy at 298.15 K (Hartree): -389.475358
Enthalpy at 298.15 K (Hartree): -389.474414
Free energy at 298.15 K (Hartree): -389.523096
Heat capacity at 298.15 K (cal/mol K): 40.657
Atomization energy at 0 K (kcal/mol): -2286.1608690881
Atomization energy at 298.15 K (kcal/mol): -2301.4789912871
Atomization enthalpy at 298.15 K (kcal/mol): -2315.705875335
Atomization free energy at 298.15 K (kcal/mol): -2119.8483937641