Molecule SMILES: CC1COCC2OC2C1
Rotational constants A, B, C (GHz): 2.59146, 1.42955, 1.00844
Dipole moment mu (Debye): 1.5622
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1214.5548
Zero-point vibrational energy (Hartree): 0.183822
Internal energy at 0 K (Hartree): -424.210496
Internal energy at 298.15 K (Hartree): -424.202199
Enthalpy at 298.15 K (Hartree): -424.201255
Free energy at 298.15 K (Hartree): -424.243082
Heat capacity at 298.15 K (cal/mol K): 32.689
Atomization energy at 0 K (kcal/mol): -1977.066250922
Atomization energy at 298.15 K (kcal/mol): -1990.523808936
Atomization enthalpy at 298.15 K (kcal/mol): -2002.378708964
Atomization free energy at 298.15 K (kcal/mol): -1834.632375575