Molecule SMILES: CC(=N)OC1=CC=NN1
Rotational constants A, B, C (GHz): 4.82645, 0.99646, 0.90382
Dipole moment mu (Debye): 1.8584
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1283.8347
Zero-point vibrational energy (Hartree): 0.125203
Internal energy at 0 K (Hartree): -434.090021
Internal energy at 298.15 K (Hartree): -434.081737
Enthalpy at 298.15 K (Hartree): -434.080793
Free energy at 298.15 K (Hartree): -434.124018
Heat capacity at 298.15 K (cal/mol K): 29.918
Atomization energy at 0 K (kcal/mol): -1592.673062792
Atomization energy at 298.15 K (kcal/mol): -1601.694759685
Atomization enthalpy at 298.15 K (kcal/mol): -1610.584679688
Atomization free energy at 298.15 K (kcal/mol): -1483.883709989