Molecule SMILES: COc1conc1O
Rotational constants A, B, C (GHz): 3.52683, 1.89633, 1.24302
Dipole moment mu (Debye): 2.4967
Isotropic polarizability alpha (Bohr^3): 56.32
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 905.0291
Zero-point vibrational energy (Hartree): 0.095334
Internal energy at 0 K (Hartree): -435.709031
Internal energy at 298.15 K (Hartree): -435.701904
Enthalpy at 298.15 K (Hartree): -435.70096
Free energy at 298.15 K (Hartree): -435.740576
Heat capacity at 298.15 K (cal/mol K): 25.835
Atomization energy at 0 K (kcal/mol): -1281.98833682
Atomization energy at 298.15 K (kcal/mol): -1289.0697758851
Atomization enthalpy at 298.15 K (kcal/mol): -1296.181335382
Atomization free energy at 298.15 K (kcal/mol): -1194.26257862