Molecule SMILES: CC1(C)OCOC1CO
Rotational constants A, B, C (GHz): 2.39784, 1.38157, 1.12115
Dipole moment mu (Debye): 1.9397
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1189.3329
Zero-point vibrational energy (Hartree): 0.18147
Internal energy at 0 K (Hartree): -461.366265
Internal energy at 298.15 K (Hartree): -461.356697
Enthalpy at 298.15 K (Hartree): -461.355753
Free energy at 298.15 K (Hartree): -461.400369
Heat capacity at 298.15 K (cal/mol K): 35.892
Atomization energy at 0 K (kcal/mol): -1938.1368475801
Atomization energy at 298.15 K (kcal/mol): -1950.796214146
Atomization enthalpy at 298.15 K (kcal/mol): -1962.651114174
Atomization free energy at 298.15 K (kcal/mol): -1796.399507223