Molecule SMILES: Cc1c(con1)OC
Rotational constants A, B, C (GHz): 3.32955, 1.89867, 1.22781
Dipole moment mu (Debye): 3.5602
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 952.3518
Zero-point vibrational energy (Hartree): 0.118266
Internal energy at 0 K (Hartree): -399.784835
Internal energy at 298.15 K (Hartree): -399.777106
Enthalpy at 298.15 K (Hartree): -399.776162
Free energy at 298.15 K (Hartree): -399.817095
Heat capacity at 298.15 K (cal/mol K): 27.512
Atomization energy at 0 K (kcal/mol): -1465.889261905
Atomization energy at 298.15 K (kcal/mol): -1474.3706735491
Atomization enthalpy at 298.15 K (kcal/mol): -1482.668225056
Atomization free energy at 298.15 K (kcal/mol): -1365.4972345401