Molecule SMILES: O=C1CC2COCCC12
Rotational constants A, B, C (GHz): 2.68392, 1.54216, 1.21183
Dipole moment mu (Debye): 1.9286
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1066.55
Zero-point vibrational energy (Hartree): 0.161234
Internal energy at 0 K (Hartree): -423.039532
Internal energy at 298.15 K (Hartree): -423.031987
Enthalpy at 298.15 K (Hartree): -423.031043
Free energy at 298.15 K (Hartree): -423.071715
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1870.1274221601
Atomization energy at 298.15 K (kcal/mol): -1882.2797614541
Atomization enthalpy at 298.15 K (kcal/mol): -1892.948669472
Atomization free energy at 298.15 K (kcal/mol): -1740.811622458