Molecule SMILES: CCCC1(C)CC1(C)O
Rotational constants A, B, C (GHz): 2.83924, 0.91731, 0.79696
Dipole moment mu (Debye): 1.2685
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1593.3198
Zero-point vibrational energy (Hartree): 0.225754
Internal energy at 0 K (Hartree): -389.490005
Internal energy at 298.15 K (Hartree): -389.478656
Enthalpy at 298.15 K (Hartree): -389.477711
Free energy at 298.15 K (Hartree): -389.526069
Heat capacity at 298.15 K (cal/mol K): 42.423
Atomization energy at 0 K (kcal/mol): -2288.4512769381
Atomization energy at 298.15 K (kcal/mol): -2303.5485159691
Atomization enthalpy at 298.15 K (kcal/mol): -2317.774772508
Atomization free energy at 298.15 K (kcal/mol): -2121.7139780211