Molecule SMILES: CC1OC11CC(O)C1C
Rotational constants A, B, C (GHz): 2.42223, 1.26273, 1.11006
Dipole moment mu (Debye): 1.239
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1233.5366
Zero-point vibrational energy (Hartree): 0.179973
Internal energy at 0 K (Hartree): -424.20156
Internal energy at 298.15 K (Hartree): -424.191769
Enthalpy at 298.15 K (Hartree): -424.190825
Free energy at 298.15 K (Hartree): -424.236071
Heat capacity at 298.15 K (cal/mol K): 36.623
Atomization energy at 0 K (kcal/mol): -1971.458830498
Atomization energy at 298.15 K (kcal/mol): -1983.9788900661
Atomization enthalpy at 298.15 K (kcal/mol): -1995.833790094
Atomization free energy at 298.15 K (kcal/mol): -1830.232909976