Molecule SMILES: CC(C)(C1(CC1)OC)O
Rotational constants A, B, C (GHz): 2.27867, 1.38513, 1.16181
Dipole moment mu (Debye): 2.1453
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1225.4319
Zero-point vibrational energy (Hartree): 0.202273
Internal energy at 0 K (Hartree): -425.402316
Internal energy at 298.15 K (Hartree): -425.391766
Enthalpy at 298.15 K (Hartree): -425.390822
Free energy at 298.15 K (Hartree): -425.437202
Heat capacity at 298.15 K (cal/mol K): 40.539
Atomization energy at 0 K (kcal/mol): -2097.0924073881
Atomization energy at 298.15 K (kcal/mol): -2110.9132931131
Atomization enthalpy at 298.15 K (kcal/mol): -2123.954185151
Atomization free energy at 298.15 K (kcal/mol): -1942.730840969