Molecule SMILES: CC(C)CC(C)(C)O
Rotational constants A, B, C (GHz): 3.0718, 1.22601, 1.1181
Dipole moment mu (Debye): 1.5429
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1251.6418
Zero-point vibrational energy (Hartree): 0.220088
Internal energy at 0 K (Hartree): -351.422914
Internal energy at 298.15 K (Hartree): -351.412226
Enthalpy at 298.15 K (Hartree): -351.411282
Free energy at 298.15 K (Hartree): -351.457936
Heat capacity at 298.15 K (cal/mol K): 40.239
Atomization energy at 0 K (kcal/mol): -2150.199121567
Atomization energy at 298.15 K (kcal/mol): -2164.821963794
Atomization enthalpy at 298.15 K (kcal/mol): -2178.456479346
Atomization free energy at 298.15 K (kcal/mol): -1991.9350766771