Molecule SMILES: CC1(CC(C1)(C)CO)C
Rotational constants A, B, C (GHz): 2.66224, 1.09355, 0.94008
Dipole moment mu (Debye): 1.4271
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1409.489
Zero-point vibrational energy (Hartree): 0.226571
Internal energy at 0 K (Hartree): -389.49121
Internal energy at 298.15 K (Hartree): -389.480445
Enthalpy at 298.15 K (Hartree): -389.479501
Free energy at 298.15 K (Hartree): -389.526629
Heat capacity at 298.15 K (cal/mol K): 41.261
Atomization energy at 0 K (kcal/mol): -2289.2074252831
Atomization energy at 298.15 K (kcal/mol): -2304.6711295701
Atomization enthalpy at 298.15 K (kcal/mol): -2318.898013618
Atomization free energy at 298.15 K (kcal/mol): -2122.0653830611