Molecule SMILES: CC(C)C1(COC1)O
Rotational constants A, B, C (GHz): 3.09273, 1.56269, 1.47119
Dipole moment mu (Debye): 0.7253
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 992.2453
Zero-point vibrational energy (Hartree): 0.175043
Internal energy at 0 K (Hartree): -386.12265
Internal energy at 298.15 K (Hartree): -386.113532
Enthalpy at 298.15 K (Hartree): -386.112587
Free energy at 298.15 K (Hartree): -386.156027
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1825.7901462561
Atomization energy at 298.15 K (kcal/mol): -1837.8433391281
Atomization enthalpy at 298.15 K (kcal/mol): -1849.105243151
Atomization free energy at 298.15 K (kcal/mol): -1692.979748933