Molecule SMILES: CC1(O)CC2OC12
Rotational constants A, B, C (GHz): 4.48153, 2.55077, 2.2725
Dipole moment mu (Debye): 1.8127
Isotropic polarizability alpha (Bohr^3): 56.28
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 647.2123
Zero-point vibrational energy (Hartree): 0.123495
Internal energy at 0 K (Hartree): -345.61222
Internal energy at 298.15 K (Hartree): -345.60548
Enthalpy at 298.15 K (Hartree): -345.604536
Free energy at 298.15 K (Hartree): -345.642279
Heat capacity at 298.15 K (cal/mol K): 25.975
Atomization energy at 0 K (kcal/mol): -1410.024018162
Atomization energy at 298.15 K (kcal/mol): -1419.126036207
Atomization enthalpy at 298.15 K (kcal/mol): -1427.424215223
Atomization free energy at 298.15 K (kcal/mol): -1311.000587926