Molecule SMILES: CC(C)C(C)(O)C1CO1
Rotational constants A, B, C (GHz): 2.47482, 1.32108, 1.06421
Dipole moment mu (Debye): 1.64
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1257.6639
Zero-point vibrational energy (Hartree): 0.203133
Internal energy at 0 K (Hartree): -425.413694
Internal energy at 298.15 K (Hartree): -425.403309
Enthalpy at 298.15 K (Hartree): -425.402365
Free energy at 298.15 K (Hartree): -425.448289
Heat capacity at 298.15 K (cal/mol K): 39.653
Atomization energy at 0 K (kcal/mol): -2104.2322047901
Atomization energy at 298.15 K (kcal/mol): -2118.1566295
Atomization enthalpy at 298.15 K (kcal/mol): -2131.197521538
Atomization free energy at 298.15 K (kcal/mol): -1949.688033252