Molecule SMILES: CC1COC2CC12O
Rotational constants A, B, C (GHz): 2.51284, 2.47518, 1.59263
Dipole moment mu (Debye): 2.3404
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 864.0145
Zero-point vibrational energy (Hartree): 0.153628
Internal energy at 0 K (Hartree): -384.923889
Internal energy at 298.15 K (Hartree): -384.91619
Enthalpy at 298.15 K (Hartree): -384.915246
Free energy at 298.15 K (Hartree): -384.955347
Heat capacity at 298.15 K (cal/mol K): 30.001
Atomization energy at 0 K (kcal/mol): -1701.408449821
Atomization energy at 298.15 K (kcal/mol): -1712.574972476
Atomization enthalpy at 298.15 K (kcal/mol): -1722.651511998
Atomization free energy at 298.15 K (kcal/mol): -1580.764824499