Molecule SMILES: CC(C)CC1CC(C)O1
Rotational constants A, B, C (GHz): 3.43374, 0.81142, 0.73847
Dipole moment mu (Debye): 1.5725
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1700.3997
Zero-point vibrational energy (Hartree): 0.227241
Internal energy at 0 K (Hartree): -389.494236
Internal energy at 298.15 K (Hartree): -389.483598
Enthalpy at 298.15 K (Hartree): -389.482654
Free energy at 298.15 K (Hartree): -389.530649
Heat capacity at 298.15 K (cal/mol K): 39.451
Atomization energy at 0 K (kcal/mol): -2291.1062675171
Atomization energy at 298.15 K (kcal/mol): -2306.6496654471
Atomization enthalpy at 298.15 K (kcal/mol): -2320.876549495
Atomization free energy at 298.15 K (kcal/mol): -2124.5879692411