Molecule SMILES: O=COC1CCC2OC12
Rotational constants A, B, C (GHz): 4.37384, 0.95565, 0.85852
Dipole moment mu (Debye): 5.1296
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1321.1423
Zero-point vibrational energy (Hartree): 0.136034
Internal energy at 0 K (Hartree): -458.975947
Internal energy at 298.15 K (Hartree): -458.967997
Enthalpy at 298.15 K (Hartree): -458.967052
Free energy at 298.15 K (Hartree): -459.009718
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1693.8940295461
Atomization energy at 298.15 K (kcal/mol): -1704.0144946981
Atomization enthalpy at 298.15 K (kcal/mol): -1713.4967831971
Atomization free energy at 298.15 K (kcal/mol): -1578.6896522361