Molecule SMILES: COC1=CC=NOC1=N
Rotational constants A, B, C (GHz): 2.81605, 1.52796, 0.99682
Dipole moment mu (Debye): 4.5545
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1123.875
Zero-point vibrational energy (Hartree): 0.112675
Internal energy at 0 K (Hartree): -453.916611
Internal energy at 298.15 K (Hartree): -453.908766
Enthalpy at 298.15 K (Hartree): -453.907822
Free energy at 298.15 K (Hartree): -453.949241
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1496.127665597
Atomization energy at 298.15 K (kcal/mol): -1504.5362861971
Atomization enthalpy at 298.15 K (kcal/mol): -1512.8332101951
Atomization free energy at 298.15 K (kcal/mol): -1393.218072124