Molecule SMILES: CC1COC2C(O)CC12
Rotational constants A, B, C (GHz): 2.66711, 1.44535, 1.23809
Dipole moment mu (Debye): 2.5515
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1117.8103
Zero-point vibrational energy (Hartree): 0.183533
Internal energy at 0 K (Hartree): -424.217868
Internal energy at 298.15 K (Hartree): -424.209335
Enthalpy at 298.15 K (Hartree): -424.20839
Free energy at 298.15 K (Hartree): -424.251141
Heat capacity at 298.15 K (cal/mol K): 33.206
Atomization energy at 0 K (kcal/mol): -1981.6922472701
Atomization energy at 298.15 K (kcal/mol): -1995.00171316
Atomization enthalpy at 298.15 K (kcal/mol): -2006.855985679
Atomization free energy at 298.15 K (kcal/mol): -1839.689470606