Molecule SMILES: CC12OC1(C)C1CC2O1
Rotational constants A, B, C (GHz): 2.41007, 1.89955, 1.53153
Dipole moment mu (Debye): 3.2134
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 970.4053
Zero-point vibrational energy (Hartree): 0.158415
Internal energy at 0 K (Hartree): -422.977109
Internal energy at 298.15 K (Hartree): -422.969181
Enthalpy at 298.15 K (Hartree): -422.968237
Free energy at 298.15 K (Hartree): -423.008971
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1830.9564278531
Atomization energy at 298.15 K (kcal/mol): -1842.8684312001
Atomization enthalpy at 298.15 K (kcal/mol): -1853.537339218
Atomization free energy at 298.15 K (kcal/mol): -1701.4391977621