Molecule SMILES: OC1C=CN2N=CC=C12
Rotational constants A, B, C (GHz): 3.38503, 1.65276, 1.16789
Dipole moment mu (Debye): 1.1533
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 990.4328
Zero-point vibrational energy (Hartree): 0.115604
Internal energy at 0 K (Hartree): -416.821247
Internal energy at 298.15 K (Hartree): -416.814433
Enthalpy at 298.15 K (Hartree): -416.813489
Free energy at 298.15 K (Hartree): -416.852486
Heat capacity at 298.15 K (cal/mol K): 26.645
Atomization energy at 0 K (kcal/mol): -1572.9617500841
Atomization energy at 298.15 K (kcal/mol): -1582.017959972
Atomization enthalpy at 298.15 K (kcal/mol): -1590.31488397
Atomization free energy at 298.15 K (kcal/mol): -1469.4353152641