Molecule SMILES: COCC1CC(C)(C)O1
Rotational constants A, B, C (GHz): 4.13691, 0.76592, 0.7433
Dipole moment mu (Debye): 1.1776
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1677.5281
Zero-point vibrational energy (Hartree): 0.202793
Internal energy at 0 K (Hartree): -425.411937
Internal energy at 298.15 K (Hartree): -425.40131
Enthalpy at 298.15 K (Hartree): -425.400365
Free energy at 298.15 K (Hartree): -425.44829
Heat capacity at 298.15 K (cal/mol K): 38.356
Atomization energy at 0 K (kcal/mol): -2103.1296714771
Atomization energy at 298.15 K (kcal/mol): -2116.9022390091
Atomization enthalpy at 298.15 K (kcal/mol): -2129.942503538
Atomization free energy at 298.15 K (kcal/mol): -1949.688660761