Molecule SMILES: C1c2c(non2)OC=N1
Rotational constants A, B, C (GHz): 3.86357, 1.703, 1.19061
Dipole moment mu (Debye): 2.8116
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 915.4459
Zero-point vibrational energy (Hartree): 0.079925
Internal energy at 0 K (Hartree): -468.763977
Internal energy at 298.15 K (Hartree): -468.757955
Enthalpy at 298.15 K (Hartree): -468.757011
Free energy at 298.15 K (Hartree): -468.794671
Heat capacity at 298.15 K (cal/mol K): 22.843
Atomization energy at 0 K (kcal/mol): -1252.086905461
Atomization energy at 298.15 K (kcal/mol): -1258.973189227
Atomization enthalpy at 298.15 K (kcal/mol): -1265.49112521
Atomization free energy at 298.15 K (kcal/mol): -1167.710790303