Molecule SMILES: CCOC1(C)C2CC1O2
Rotational constants A, B, C (GHz): 3.22631, 1.16077, 0.98522
Dipole moment mu (Debye): 1.8665
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1287.1798
Zero-point vibrational energy (Hartree): 0.180243
Internal energy at 0 K (Hartree): -424.151551
Internal energy at 298.15 K (Hartree): -424.142315
Enthalpy at 298.15 K (Hartree): -424.141371
Free energy at 298.15 K (Hartree): -424.186041
Heat capacity at 298.15 K (cal/mol K): 34.833
Atomization energy at 0 K (kcal/mol): -1940.0777329171
Atomization energy at 298.15 K (kcal/mol): -1952.9460599801
Atomization enthalpy at 298.15 K (kcal/mol): -1964.800960008
Atomization free energy at 298.15 K (kcal/mol): -1798.838634706