Molecule SMILES: CC1(OCCO1)C
Rotational constants A, B, C (GHz): 4.10869, 2.42389, 2.32418
Dipole moment mu (Debye): 0.7558
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 696.107
Zero-point vibrational energy (Hartree): 0.147486
Internal energy at 0 K (Hartree): -346.868661
Internal energy at 298.15 K (Hartree): -346.861257
Enthalpy at 298.15 K (Hartree): -346.860313
Free energy at 298.15 K (Hartree): -346.900146
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1570.600433717
Atomization energy at 298.15 K (kcal/mol): -1581.0628912741
Atomization enthalpy at 298.15 K (kcal/mol): -1590.5470623
Atomization free energy at 298.15 K (kcal/mol): -1459.100869543