Molecule SMILES: OC1COCC2(O)CC12
Rotational constants A, B, C (GHz): 2.64601, 1.50626, 1.16346
Dipole moment mu (Debye): 1.668
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1086.7403
Zero-point vibrational energy (Hartree): 0.159551
Internal energy at 0 K (Hartree): -460.141852
Internal energy at 298.15 K (Hartree): -460.133433
Enthalpy at 298.15 K (Hartree): -460.132489
Free energy at 298.15 K (Hartree): -460.174506
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1797.658290277
Atomization energy at 298.15 K (kcal/mol): -1809.2615591961
Atomization enthalpy at 298.15 K (kcal/mol): -1819.9304672141
Atomization free energy at 298.15 K (kcal/mol): -1668.382023642