Molecule SMILES: Cc1cnc(nc1)O
Rotational constants A, B, C (GHz): 5.86656, 1.56351, 1.24402
Dipole moment mu (Debye): 2.7449
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 927.4039
Zero-point vibrational energy (Hartree): 0.109188
Internal energy at 0 K (Hartree): -378.795409
Internal energy at 298.15 K (Hartree): -378.788453
Enthalpy at 298.15 K (Hartree): -378.787509
Free energy at 298.15 K (Hartree): -378.828105
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1460.59622349
Atomization energy at 298.15 K (kcal/mol): -1468.674146847
Atomization enthalpy at 298.15 K (kcal/mol): -1476.378702349
Atomization free energy at 298.15 K (kcal/mol): -1367.111187688