Molecule SMILES: CC(C)C1(OCCO1)C
Rotational constants A, B, C (GHz): 2.41687, 1.42268, 1.23489
Dipole moment mu (Debye): 0.9129
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1183.3155
Zero-point vibrational energy (Hartree): 0.204333
Internal energy at 0 K (Hartree): -425.444416
Internal energy at 298.15 K (Hartree): -425.434468
Enthalpy at 298.15 K (Hartree): -425.433524
Free energy at 298.15 K (Hartree): -425.478905
Heat capacity at 298.15 K (cal/mol K): 37.575
Atomization energy at 0 K (kcal/mol): -2123.5105362881
Atomization energy at 298.15 K (kcal/mol): -2137.709182431
Atomization enthalpy at 298.15 K (kcal/mol): -2150.750074469
Atomization free energy at 298.15 K (kcal/mol): -1968.8998487961