Molecule SMILES: COC(C)C(C)C1CC1
Rotational constants A, B, C (GHz): 2.98962, 0.95656, 0.77222
Dipole moment mu (Debye): 1.0528
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1578.3727
Zero-point vibrational energy (Hartree): 0.226518
Internal energy at 0 K (Hartree): -389.474881
Internal energy at 298.15 K (Hartree): -389.463807
Enthalpy at 298.15 K (Hartree): -389.462863
Free energy at 298.15 K (Hartree): -389.511381
Heat capacity at 298.15 K (cal/mol K): 40.605
Atomization energy at 0 K (kcal/mol): -2278.960830822
Atomization energy at 298.15 K (kcal/mol): -2294.2306348281
Atomization enthalpy at 298.15 K (kcal/mol): -2308.457518876
Atomization free energy at 298.15 K (kcal/mol): -2112.497125829