Molecule SMILES: CC1(C)C2OC1C2O
Rotational constants A, B, C (GHz): 3.13617, 2.14919, 1.51103
Dipole moment mu (Debye): 1.6731
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 877.0129
Zero-point vibrational energy (Hartree): 0.151896
Internal energy at 0 K (Hartree): -384.864244
Internal energy at 298.15 K (Hartree): -384.856206
Enthalpy at 298.15 K (Hartree): -384.855262
Free energy at 298.15 K (Hartree): -384.895942
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1663.980675516
Atomization energy at 298.15 K (kcal/mol): -1674.93447262
Atomization enthalpy at 298.15 K (kcal/mol): -1685.011012142
Atomization free energy at 298.15 K (kcal/mol): -1543.487652354