Molecule SMILES: CC(C)COC
Rotational constants A, B, C (GHz): 6.99745, 1.88283, 1.60043
Dipole moment mu (Debye): 0.9451
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 817.8428
Zero-point vibrational energy (Hartree): 0.16427
Internal energy at 0 K (Hartree): -272.83269
Internal energy at 298.15 K (Hartree): -272.824541
Enthalpy at 298.15 K (Hartree): -272.823597
Free energy at 298.15 K (Hartree): -272.864643
Heat capacity at 298.15 K (cal/mol K): 28.268
Atomization energy at 0 K (kcal/mol): -1588.209591275
Atomization energy at 298.15 K (kcal/mol): -1599.093107371
Atomization enthalpy at 298.15 K (kcal/mol): -1609.170901911
Atomization free energy at 298.15 K (kcal/mol): -1473.015881618