Molecule SMILES: ON=C1CC=CC2NC12
Rotational constants A, B, C (GHz): 3.17924, 1.35576, 1.04549
Dipole moment mu (Debye): 1.2387
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1128.8909
Zero-point vibrational energy (Hartree): 0.137503
Internal energy at 0 K (Hartree): -417.953121
Internal energy at 298.15 K (Hartree): -417.945475
Enthalpy at 298.15 K (Hartree): -417.94453
Free energy at 298.15 K (Hartree): -417.985328
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1655.3712520361
Atomization energy at 298.15 K (kcal/mol): -1665.682479924
Atomization enthalpy at 298.15 K (kcal/mol): -1675.164768423
Atomization free energy at 298.15 K (kcal/mol): -1539.081284156