Molecule SMILES: OC1CNC2=CNC=C12
Rotational constants A, B, C (GHz): 3.02197, 1.58258, 1.08095
Dipole moment mu (Debye): 0.5403
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1074.8403
Zero-point vibrational energy (Hartree): 0.139242
Internal energy at 0 K (Hartree): -418.023853
Internal energy at 298.15 K (Hartree): -418.016231
Enthalpy at 298.15 K (Hartree): -418.015286
Free energy at 298.15 K (Hartree): -418.055771
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1699.756218624
Atomization energy at 298.15 K (kcal/mol): -1710.0825067281
Atomization enthalpy at 298.15 K (kcal/mol): -1719.564795227
Atomization free energy at 298.15 K (kcal/mol): -1583.284900643