Molecule SMILES: C1NC11CC=CC2NC12
Rotational constants A, B, C (GHz): 2.83253, 1.64694, 1.28783
Dipole moment mu (Debye): 2.1207
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1029.7681
Zero-point vibrational energy (Hartree): 0.162344
Internal energy at 0 K (Hartree): -382.02843
Internal energy at 298.15 K (Hartree): -382.021127
Enthalpy at 298.15 K (Hartree): -382.020183
Free energy at 298.15 K (Hartree): -382.05993
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1838.961560166
Atomization energy at 298.15 K (kcal/mol): -1851.265756638
Atomization enthalpy at 298.15 K (kcal/mol): -1861.934664656
Atomization free energy at 298.15 K (kcal/mol): -1709.113005323