Molecule SMILES: CC1(CC(C1O)(C)C)C
Rotational constants A, B, C (GHz): 2.1596, 1.33271, 1.19208
Dipole moment mu (Debye): 1.4001
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1268.963
Zero-point vibrational energy (Hartree): 0.226097
Internal energy at 0 K (Hartree): -389.496989
Internal energy at 298.15 K (Hartree): -389.486111
Enthalpy at 298.15 K (Hartree): -389.485167
Free energy at 298.15 K (Hartree): -389.531569
Heat capacity at 298.15 K (cal/mol K): 42.168
Atomization energy at 0 K (kcal/mol): -2292.833799794
Atomization energy at 298.15 K (kcal/mol): -2308.2265955641
Atomization enthalpy at 298.15 K (kcal/mol): -2322.453479612
Atomization free energy at 298.15 K (kcal/mol): -2125.1652775211