Molecule SMILES: CC1OCC2C(O)CC12
Rotational constants A, B, C (GHz): 2.46707, 1.5721, 1.37284
Dipole moment mu (Debye): 2.3007
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1065.1043
Zero-point vibrational energy (Hartree): 0.184266
Internal energy at 0 K (Hartree): -424.225816
Internal energy at 298.15 K (Hartree): -424.217689
Enthalpy at 298.15 K (Hartree): -424.216745
Free energy at 298.15 K (Hartree): -424.258481
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1986.6796888021
Atomization energy at 298.15 K (kcal/mol): -2000.2439233461
Atomization enthalpy at 298.15 K (kcal/mol): -2012.098823374
Atomization free energy at 298.15 K (kcal/mol): -1844.295386666