Molecule SMILES: CC1=CC=C(N1)OC=N
Rotational constants A, B, C (GHz): 5.81706, 0.83899, 0.75169
Dipole moment mu (Debye): 2.6201
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1491.4432
Zero-point vibrational energy (Hartree): 0.136108
Internal energy at 0 K (Hartree): -418.042778
Internal energy at 298.15 K (Hartree): -418.033945
Enthalpy at 298.15 K (Hartree): -418.033001
Free energy at 298.15 K (Hartree): -418.076999
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1711.631826449
Atomization energy at 298.15 K (kcal/mol): -1721.1982011541
Atomization enthalpy at 298.15 K (kcal/mol): -1730.6811171621
Atomization free energy at 298.15 K (kcal/mol): -1596.6056616951