Molecule SMILES: C1C2NC2C2=C1C=NO2
Rotational constants A, B, C (GHz): 4.03069, 1.57025, 1.22934
Dipole moment mu (Debye): 4.2645
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 962.1949
Zero-point vibrational energy (Hartree): 0.116218
Internal energy at 0 K (Hartree): -416.769625
Internal energy at 298.15 K (Hartree): -416.763501
Enthalpy at 298.15 K (Hartree): -416.762556
Free energy at 298.15 K (Hartree): -416.800081
Heat capacity at 298.15 K (cal/mol K): 24.77
Atomization energy at 0 K (kcal/mol): -1540.5684804861
Atomization energy at 298.15 K (kcal/mol): -1550.0576715841
Atomization enthalpy at 298.15 K (kcal/mol): -1558.353968073
Atomization free energy at 298.15 K (kcal/mol): -1436.550706119