Molecule SMILES: OC12CCOC11CC2C1
Rotational constants A, B, C (GHz): 2.56657, 1.9376, 1.5996
Dipole moment mu (Debye): 1.4838
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 927.0801
Zero-point vibrational energy (Hartree): 0.160502
Internal energy at 0 K (Hartree): -422.949666
Internal energy at 298.15 K (Hartree): -422.94231
Enthalpy at 298.15 K (Hartree): -422.941366
Free energy at 298.15 K (Hartree): -422.981203
Heat capacity at 298.15 K (cal/mol K): 30.341
Atomization energy at 0 K (kcal/mol): -1813.735698366
Atomization energy at 298.15 K (kcal/mol): -1826.006636861
Atomization enthalpy at 298.15 K (kcal/mol): -1836.675544879
Atomization free energy at 298.15 K (kcal/mol): -1684.01452785