Molecule SMILES: CN=COc1c[nH]nc1
Rotational constants A, B, C (GHz): 6.35947, 0.75753, 0.69756
Dipole moment mu (Debye): 2.3235
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1577.5912
Zero-point vibrational energy (Hartree): 0.125039
Internal energy at 0 K (Hartree): -434.069113
Internal energy at 298.15 K (Hartree): -434.060741
Enthalpy at 298.15 K (Hartree): -434.059797
Free energy at 298.15 K (Hartree): -434.103157
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1579.5531046201
Atomization energy at 298.15 K (kcal/mol): -1588.519580721
Atomization enthalpy at 298.15 K (kcal/mol): -1597.409500724
Atomization free energy at 298.15 K (kcal/mol): -1470.79324474