Molecule SMILES: CC1CC1(C)CCO
Rotational constants A, B, C (GHz): 4.37378, 0.99876, 0.93888
Dipole moment mu (Debye): 1.3011
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1338.9071
Zero-point vibrational energy (Hartree): 0.198333
Internal energy at 0 K (Hartree): -350.194489
Internal energy at 298.15 K (Hartree): -350.184481
Enthalpy at 298.15 K (Hartree): -350.183537
Free energy at 298.15 K (Hartree): -350.229165
Heat capacity at 298.15 K (cal/mol K): 36.427
Atomization energy at 0 K (kcal/mol): -2007.202998156
Atomization energy at 298.15 K (kcal/mol): -2020.4754410151
Atomization enthalpy at 298.15 K (kcal/mol): -2032.923964557
Atomization free energy at 298.15 K (kcal/mol): -1862.0927969241