Molecule SMILES: Cc1cccnc1OC
Rotational constants A, B, C (GHz): 2.5004, 1.64232, 1.00359
Dipole moment mu (Debye): 0.6559
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1174.4793
Zero-point vibrational energy (Hartree): 0.148805
Internal energy at 0 K (Hartree): -402.019828
Internal energy at 298.15 K (Hartree): -402.011372
Enthalpy at 298.15 K (Hartree): -402.010428
Free energy at 298.15 K (Hartree): -402.052949
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1845.834666243
Atomization energy at 298.15 K (kcal/mol): -1856.526792094
Atomization enthalpy at 298.15 K (kcal/mol): -1866.602704107
Atomization free energy at 298.15 K (kcal/mol): -1723.740867622