Molecule SMILES: CC1(C)C2OC1C2(C)O
Rotational constants A, B, C (GHz): 2.72393, 1.5591, 1.13591
Dipole moment mu (Debye): 2.0071
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1136.62
Zero-point vibrational energy (Hartree): 0.179907
Internal energy at 0 K (Hartree): -424.155298
Internal energy at 298.15 K (Hartree): -424.146013
Enthalpy at 298.15 K (Hartree): -424.145069
Free energy at 298.15 K (Hartree): -424.18886
Heat capacity at 298.15 K (cal/mol K): 36.388
Atomization energy at 0 K (kcal/mol): -1942.4290091401
Atomization energy at 298.15 K (kcal/mol): -1955.266588262
Atomization enthalpy at 298.15 K (kcal/mol): -1967.12148829
Atomization free energy at 298.15 K (kcal/mol): -1800.607582577