Molecule SMILES: CC1=C2CC(O)C2OC1
Rotational constants A, B, C (GHz): 2.47526, 1.57943, 1.26367
Dipole moment mu (Debye): 2.5715
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1082.6158
Zero-point vibrational energy (Hartree): 0.158629
Internal energy at 0 K (Hartree): -422.992711
Internal energy at 298.15 K (Hartree): -422.984129
Enthalpy at 298.15 K (Hartree): -422.983185
Free energy at 298.15 K (Hartree): -423.025804
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1840.7468232711
Atomization energy at 298.15 K (kcal/mol): -1852.2484357321
Atomization enthalpy at 298.15 K (kcal/mol): -1862.91734375
Atomization free energy at 298.15 K (kcal/mol): -1712.0020567591