Molecule SMILES: CC1OC2C1OC2(C)C
Rotational constants A, B, C (GHz): 3.0341, 1.33346, 1.29059
Dipole moment mu (Debye): 1.0664
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1128.2903
Zero-point vibrational energy (Hartree): 0.180537
Internal energy at 0 K (Hartree): -424.203871
Internal energy at 298.15 K (Hartree): -424.194775
Enthalpy at 298.15 K (Hartree): -424.193831
Free energy at 298.15 K (Hartree): -424.237092
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -1972.909003797
Atomization energy at 298.15 K (kcal/mol): -1985.8651821201
Atomization enthalpy at 298.15 K (kcal/mol): -1997.720082148
Atomization free energy at 298.15 K (kcal/mol): -1830.873596665