Molecule SMILES: Cc1cc(oc1C#N)N
Rotational constants A, B, C (GHz): 2.77287, 1.34117, 0.90976
Dipole moment mu (Debye): 6.205
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1215.5357
Zero-point vibrational energy (Hartree): 0.112999
Internal energy at 0 K (Hartree): -416.862318
Internal energy at 298.15 K (Hartree): -416.853766
Enthalpy at 298.15 K (Hartree): -416.852822
Free energy at 298.15 K (Hartree): -416.895499
Heat capacity at 298.15 K (cal/mol K): 31.229
Atomization energy at 0 K (kcal/mol): -1598.7341722231
Atomization energy at 298.15 K (kcal/mol): -1606.699771469
Atomization enthalpy at 298.15 K (kcal/mol): -1614.996695467
Atomization free energy at 298.15 K (kcal/mol): -1496.426359881