Molecule SMILES: Cc1cnc(nc1)OC
Rotational constants A, B, C (GHz): 5.02298, 1.05824, 0.88373
Dipole moment mu (Debye): 2.2739
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1307.7502
Zero-point vibrational energy (Hartree): 0.136827
Internal energy at 0 K (Hartree): -418.071549
Internal energy at 298.15 K (Hartree): -418.062984
Enthalpy at 298.15 K (Hartree): -418.06204
Free energy at 298.15 K (Hartree): -418.106242
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1729.685887888
Atomization energy at 298.15 K (kcal/mol): -1739.420435005
Atomization enthalpy at 298.15 K (kcal/mol): -1748.903351013
Atomization free energy at 298.15 K (kcal/mol): -1614.955907382