Molecule SMILES: CC1OC(C)C(C)O1
Rotational constants A, B, C (GHz): 3.11383, 1.77804, 1.3551
Dipole moment mu (Debye): 1.0565
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1002.3124
Zero-point vibrational energy (Hartree): 0.175998
Internal energy at 0 K (Hartree): -386.162313
Internal energy at 298.15 K (Hartree): -386.153602
Enthalpy at 298.15 K (Hartree): -386.152657
Free energy at 298.15 K (Hartree): -386.195467
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -1850.679035723
Atomization energy at 298.15 K (kcal/mol): -1862.987624758
Atomization enthalpy at 298.15 K (kcal/mol): -1874.249528781
Atomization free energy at 298.15 K (kcal/mol): -1717.728703893