Molecule SMILES: C1C2NC2C2=NOC=C12
Rotational constants A, B, C (GHz): 4.01882, 1.57228, 1.22859
Dipole moment mu (Debye): 3.9888
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 960.7526
Zero-point vibrational energy (Hartree): 0.116166
Internal energy at 0 K (Hartree): -416.773635
Internal energy at 298.15 K (Hartree): -416.76753
Enthalpy at 298.15 K (Hartree): -416.766586
Free energy at 298.15 K (Hartree): -416.804041
Heat capacity at 298.15 K (cal/mol K): 24.866
Atomization energy at 0 K (kcal/mol): -1543.084791576
Atomization energy at 298.15 K (kcal/mol): -1552.5859053451
Atomization enthalpy at 298.15 K (kcal/mol): -1560.882829343
Atomization free energy at 298.15 K (kcal/mol): -1439.035641759