Molecule SMILES: CCOC12CC1OC2
Rotational constants A, B, C (GHz): 5.52705, 1.18249, 1.09759
Dipole moment mu (Debye): 2.1991
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1129.2889
Zero-point vibrational energy (Hartree): 0.152246
Internal energy at 0 K (Hartree): -384.881475
Internal energy at 298.15 K (Hartree): -384.873367
Enthalpy at 298.15 K (Hartree): -384.872422
Free energy at 298.15 K (Hartree): -384.914542
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1674.7932830951
Atomization energy at 298.15 K (kcal/mol): -1685.703154569
Atomization enthalpy at 298.15 K (kcal/mol): -1695.779066582
Atomization free energy at 298.15 K (kcal/mol): -1555.159319754