Molecule SMILES: Cc1c(con1)COC
Rotational constants A, B, C (GHz): 3.24548, 1.01088, 0.78213
Dipole moment mu (Debye): 3.9654
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1443.6764
Zero-point vibrational energy (Hartree): 0.146367
Internal energy at 0 K (Hartree): -439.073813
Internal energy at 298.15 K (Hartree): -439.064563
Enthalpy at 298.15 K (Hartree): -439.063619
Free energy at 298.15 K (Hartree): -439.108908
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1743.034886845
Atomization energy at 298.15 K (kcal/mol): -1753.2281430411
Atomization enthalpy at 298.15 K (kcal/mol): -1763.3040550541
Atomization free energy at 298.15 K (kcal/mol): -1621.923767318