Molecule SMILES: CC1(C)OC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.85141, 1.54046, 1.49698
Dipole moment mu (Debye): 1.0307
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1029.989
Zero-point vibrational energy (Hartree): 0.181885
Internal energy at 0 K (Hartree): -424.21625
Internal energy at 298.15 K (Hartree): -424.207823
Enthalpy at 298.15 K (Hartree): -424.206879
Free energy at 298.15 K (Hartree): -424.249157
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -1980.6769377081
Atomization energy at 298.15 K (kcal/mol): -1994.0529195521
Atomization enthalpy at 298.15 K (kcal/mol): -2005.90781958
Atomization free energy at 298.15 K (kcal/mol): -1838.4444927501