Molecule SMILES: CC(C)(C)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.26935, 1.29093, 1.14392
Dipole moment mu (Debye): 1.9296
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1243.672
Zero-point vibrational energy (Hartree): 0.203214
Internal energy at 0 K (Hartree): -425.402539
Internal energy at 298.15 K (Hartree): -425.392069
Enthalpy at 298.15 K (Hartree): -425.391125
Free energy at 298.15 K (Hartree): -425.437279
Heat capacity at 298.15 K (cal/mol K): 40.445
Atomization energy at 0 K (kcal/mol): -2097.2323418951
Atomization energy at 298.15 K (kcal/mol): -2111.1034283401
Atomization enthalpy at 298.15 K (kcal/mol): -2124.144320378
Atomization free energy at 298.15 K (kcal/mol): -1942.7791591621