Molecule SMILES: CCc1c(con1)OC
Rotational constants A, B, C (GHz): 2.00232, 1.60501, 0.95198
Dipole moment mu (Debye): 3.5857
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1249.5568
Zero-point vibrational energy (Hartree): 0.146935
Internal energy at 0 K (Hartree): -439.072747
Internal energy at 298.15 K (Hartree): -439.063737
Enthalpy at 298.15 K (Hartree): -439.062793
Free energy at 298.15 K (Hartree): -439.10707
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1742.365962251
Atomization energy at 298.15 K (kcal/mol): -1752.709820607
Atomization enthalpy at 298.15 K (kcal/mol): -1762.78573262
Atomization free energy at 298.15 K (kcal/mol): -1620.770405776