Molecule SMILES: CC1CCC2COC1O2
Rotational constants A, B, C (GHz): 2.63571, 1.70142, 1.47727
Dipole moment mu (Debye): 1.5448
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1010.5049
Zero-point vibrational energy (Hartree): 0.185717
Internal energy at 0 K (Hartree): -424.251735
Internal energy at 298.15 K (Hartree): -424.244107
Enthalpy at 298.15 K (Hartree): -424.243162
Free energy at 298.15 K (Hartree): -424.283435
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -2002.9440945731
Atomization energy at 298.15 K (kcal/mol): -2016.8214561081
Atomization enthalpy at 298.15 K (kcal/mol): -2028.675728627
Atomization free energy at 298.15 K (kcal/mol): -1859.9542462521