Molecule SMILES: CCC1C2OCC12OC
Rotational constants A, B, C (GHz): 3.08246, 1.08019, 0.93037
Dipole moment mu (Debye): 1.2494
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1367.8984
Zero-point vibrational energy (Hartree): 0.180652
Internal energy at 0 K (Hartree): -424.167686
Internal energy at 298.15 K (Hartree): -424.158061
Enthalpy at 298.15 K (Hartree): -424.157117
Free energy at 298.15 K (Hartree): -424.202591
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -1950.2025906321
Atomization energy at 298.15 K (kcal/mol): -1962.826816694
Atomization enthalpy at 298.15 K (kcal/mol): -1974.6817167221
Atomization free energy at 298.15 K (kcal/mol): -1809.223908656