Molecule SMILES: COc1ncon1
Rotational constants A, B, C (GHz): 8.14385, 2.19516, 1.74822
Dipole moment mu (Debye): 0.391
Isotropic polarizability alpha (Bohr^3): 47.64
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 664.3404
Zero-point vibrational energy (Hartree): 0.079538
Internal energy at 0 K (Hartree): -376.562796
Internal energy at 298.15 K (Hartree): -376.556964
Enthalpy at 298.15 K (Hartree): -376.55602
Free energy at 298.15 K (Hartree): -376.59265
Heat capacity at 298.15 K (cal/mol K): 20.078
Atomization energy at 0 K (kcal/mol): -1082.144290572
Atomization energy at 298.15 K (kcal/mol): -1088.260620795
Atomization enthalpy at 298.15 K (kcal/mol): -1094.186815791
Atomization free energy at 298.15 K (kcal/mol): -1009.117930697