Molecule SMILES: CCCC1COCC1C
Rotational constants A, B, C (GHz): 2.84461, 0.906, 0.73769
Dipole moment mu (Debye): 1.5631
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1649.1827
Zero-point vibrational energy (Hartree): 0.229465
Internal energy at 0 K (Hartree): -389.505615
Internal energy at 298.15 K (Hartree): -389.495351
Enthalpy at 298.15 K (Hartree): -389.494407
Free energy at 298.15 K (Hartree): -389.542428
Heat capacity at 298.15 K (cal/mol K): 37.778
Atomization energy at 0 K (kcal/mol): -2298.246692428
Atomization energy at 298.15 K (kcal/mol): -2314.0247787241
Atomization enthalpy at 298.15 K (kcal/mol): -2328.251662772
Atomization free energy at 298.15 K (kcal/mol): -2131.979397752