Molecule SMILES: CC(C1CC1)C(C)(C)O
Rotational constants A, B, C (GHz): 2.37274, 1.17541, 0.98356
Dipole moment mu (Debye): 1.357
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1372.5829
Zero-point vibrational energy (Hartree): 0.226218
Internal energy at 0 K (Hartree): -389.486532
Internal energy at 298.15 K (Hartree): -389.475628
Enthalpy at 298.15 K (Hartree): -389.474684
Free energy at 298.15 K (Hartree): -389.521755
Heat capacity at 298.15 K (cal/mol K): 42.053
Atomization energy at 0 K (kcal/mol): -2286.2719381811
Atomization energy at 298.15 K (kcal/mol): -2301.6484187171
Atomization enthalpy at 298.15 K (kcal/mol): -2315.875302765
Atomization free energy at 298.15 K (kcal/mol): -2119.0069041951