Molecule SMILES: Cc1cnc(nn1)OC
Rotational constants A, B, C (GHz): 4.99669, 1.09172, 0.90611
Dipole moment mu (Debye): 1.1315
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1266.6102
Zero-point vibrational energy (Hartree): 0.124229
Internal energy at 0 K (Hartree): -434.08563
Internal energy at 298.15 K (Hartree): -434.077248
Enthalpy at 298.15 K (Hartree): -434.076304
Free energy at 298.15 K (Hartree): -434.119177
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1589.917670773
Atomization energy at 298.15 K (kcal/mol): -1598.877871784
Atomization enthalpy at 298.15 K (kcal/mol): -1607.767791787
Atomization free energy at 298.15 K (kcal/mol): -1480.84593892