Molecule SMILES: CC1(C)C2COC1C2O
Rotational constants A, B, C (GHz): 2.19042, 1.916, 1.30744
Dipole moment mu (Debye): 0.7977
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1053.7226
Zero-point vibrational energy (Hartree): 0.182519
Internal energy at 0 K (Hartree): -424.193679
Internal energy at 298.15 K (Hartree): -424.185085
Enthalpy at 298.15 K (Hartree): -424.184141
Free energy at 298.15 K (Hartree): -424.225994
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1966.513432069
Atomization energy at 298.15 K (kcal/mol): -1979.7846199101
Atomization enthalpy at 298.15 K (kcal/mol): -1991.6395199381
Atomization free energy at 298.15 K (kcal/mol): -1823.9095017831