Molecule SMILES: CC1(C(C1(C)O)(C)C)C
Rotational constants A, B, C (GHz): 1.57059, 1.54865, 1.51281
Dipole moment mu (Debye): 1.2596
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1216.2585
Zero-point vibrational energy (Hartree): 0.22425
Internal energy at 0 K (Hartree): -389.490756
Internal energy at 298.15 K (Hartree): -389.478877
Enthalpy at 298.15 K (Hartree): -389.477933
Free energy at 298.15 K (Hartree): -389.526423
Heat capacity at 298.15 K (cal/mol K): 44.42
Atomization energy at 0 K (kcal/mol): -2288.922536197
Atomization energy at 298.15 K (kcal/mol): -2303.6871954581
Atomization enthalpy at 298.15 K (kcal/mol): -2317.914079506
Atomization free energy at 298.15 K (kcal/mol): -2121.9361162071