Molecule SMILES: C1CC2C3COC2C1C3
Rotational constants A, B, C (GHz): 3.14624, 1.68947, 1.67035
Dipole moment mu (Debye): 1.5912
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 940.9278
Zero-point vibrational energy (Hartree): 0.188217
Internal energy at 0 K (Hartree): -387.115081
Internal energy at 298.15 K (Hartree): -387.108685
Enthalpy at 298.15 K (Hartree): -387.107741
Free energy at 298.15 K (Hartree): -387.145428
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -2053.86833245
Atomization energy at 298.15 K (kcal/mol): -2068.5194125821
Atomization enthalpy at 298.15 K (kcal/mol): -2080.37431261
Atomization free energy at 298.15 K (kcal/mol): -1910.285488124