Molecule SMILES: Cc1cc(nn1C)OC
Rotational constants A, B, C (GHz): 3.51198, 1.13645, 0.87287
Dipole moment mu (Debye): 2.2549
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1347.1256
Zero-point vibrational energy (Hartree): 0.158826
Internal energy at 0 K (Hartree): -419.230888
Internal energy at 298.15 K (Hartree): -419.221186
Enthalpy at 298.15 K (Hartree): -419.220242
Free energy at 298.15 K (Hartree): -419.265924
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1829.329924525
Atomization energy at 298.15 K (kcal/mol): -1840.128099397
Atomization enthalpy at 298.15 K (kcal/mol): -1850.797007415
Atomization free energy at 298.15 K (kcal/mol): -1701.444217834