Molecule SMILES: C1C=CC(=NO)C=CN1
Rotational constants A, B, C (GHz): 3.35956, 1.21241, 0.91083
Dipole moment mu (Debye): 2.7362
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1236.1704
Zero-point vibrational energy (Hartree): 0.138318
Internal energy at 0 K (Hartree): -417.975294
Internal energy at 298.15 K (Hartree): -417.967224
Enthalpy at 298.15 K (Hartree): -417.96628
Free energy at 298.15 K (Hartree): -418.008041
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1669.2850090931
Atomization energy at 298.15 K (kcal/mol): -1679.330173165
Atomization enthalpy at 298.15 K (kcal/mol): -1688.813089173
Atomization free energy at 298.15 K (kcal/mol): -1553.333896073