Molecule SMILES: COCC1CCC(C)C1
Rotational constants A, B, C (GHz): 4.23982, 0.73549, 0.68251
Dipole moment mu (Debye): 0.8478
Isotropic polarizability alpha (Bohr^3): 90.11
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1783.0966
Zero-point vibrational energy (Hartree): 0.229118
Internal energy at 0 K (Hartree): -389.504767
Internal energy at 298.15 K (Hartree): -389.494468
Enthalpy at 298.15 K (Hartree): -389.493524
Free energy at 298.15 K (Hartree): -389.541089
Heat capacity at 298.15 K (cal/mol K): 37.825
Atomization energy at 0 K (kcal/mol): -2297.7145647961
Atomization energy at 298.15 K (kcal/mol): -2313.4706882771
Atomization enthalpy at 298.15 K (kcal/mol): -2327.697572325
Atomization free energy at 298.15 K (kcal/mol): -2131.139163201