Molecule SMILES: CC12OC1C1(C)CC2O1
Rotational constants A, B, C (GHz): 3.16354, 1.52507, 1.39598
Dipole moment mu (Debye): 0.2241
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1022.4252
Zero-point vibrational energy (Hartree): 0.158283
Internal energy at 0 K (Hartree): -422.980216
Internal energy at 298.15 K (Hartree): -422.972292
Enthalpy at 298.15 K (Hartree): -422.971348
Free energy at 298.15 K (Hartree): -423.012028
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1832.9060983161
Atomization energy at 298.15 K (kcal/mol): -1844.8206116991
Atomization enthalpy at 298.15 K (kcal/mol): -1855.489519717
Atomization free energy at 298.15 K (kcal/mol): -1703.3574927751