Molecule SMILES: C1NC1C1=CCC2NC12
Rotational constants A, B, C (GHz): 3.70051, 1.19582, 1.02156
Dipole moment mu (Debye): 1.8231
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1206.8942
Zero-point vibrational energy (Hartree): 0.161864
Internal energy at 0 K (Hartree): -382.021474
Internal energy at 298.15 K (Hartree): -382.01386
Enthalpy at 298.15 K (Hartree): -382.012916
Free energy at 298.15 K (Hartree): -382.053911
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1834.596607562
Atomization energy at 298.15 K (kcal/mol): -1846.7056487351
Atomization enthalpy at 298.15 K (kcal/mol): -1857.374556753
Atomization free energy at 298.15 K (kcal/mol): -1705.3360286521