Molecule SMILES: c1cc(oc1)N=CN
Rotational constants A, B, C (GHz): 7.86692, 1.201, 1.04244
Dipole moment mu (Debye): 2.5893
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1069.2094
Zero-point vibrational energy (Hartree): 0.108525
Internal energy at 0 K (Hartree): -378.758804
Internal energy at 298.15 K (Hartree): -378.751664
Enthalpy at 298.15 K (Hartree): -378.75072
Free energy at 298.15 K (Hartree): -378.790302
Heat capacity at 298.15 K (cal/mol K): 26.529
Atomization energy at 0 K (kcal/mol): -1437.626256545
Atomization energy at 298.15 K (kcal/mol): -1445.588718246
Atomization enthalpy at 298.15 K (kcal/mol): -1453.293273748
Atomization free energy at 298.15 K (kcal/mol): -1343.389464961