Molecule SMILES: CC(C)(O)C1OC1(C)C
Rotational constants A, B, C (GHz): 2.65187, 1.14673, 1.07653
Dipole moment mu (Debye): 1.8625
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1310.2837
Zero-point vibrational energy (Hartree): 0.201689
Internal energy at 0 K (Hartree): -425.428711
Internal energy at 298.15 K (Hartree): -425.417972
Enthalpy at 298.15 K (Hartree): -425.417028
Free energy at 298.15 K (Hartree): -425.463419
Heat capacity at 298.15 K (cal/mol K): 41.03
Atomization energy at 0 K (kcal/mol): -2113.6555074431
Atomization energy at 298.15 K (kcal/mol): -2127.357793967
Atomization enthalpy at 298.15 K (kcal/mol): -2140.398686005
Atomization free energy at 298.15 K (kcal/mol): -1959.182244422