Molecule SMILES: COCC12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.97596, 0.99765, 0.94805
Dipole moment mu (Debye): 2.532
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1337.8891
Zero-point vibrational energy (Hartree): 0.183089
Internal energy at 0 K (Hartree): -424.190748
Internal energy at 298.15 K (Hartree): -424.18223
Enthalpy at 298.15 K (Hartree): -424.181286
Free energy at 298.15 K (Hartree): -424.224345
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1964.6742031901
Atomization energy at 298.15 K (kcal/mol): -1977.9930817151
Atomization enthalpy at 298.15 K (kcal/mol): -1989.847981743
Atomization free energy at 298.15 K (kcal/mol): -1822.8747394421