Molecule SMILES: OC1CN2C=NC=C2C1
Rotational constants A, B, C (GHz): 4.72214, 1.21515, 0.99643
Dipole moment mu (Debye): 4.4308
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1139.5361
Zero-point vibrational energy (Hartree): 0.139622
Internal energy at 0 K (Hartree): -418.047788
Internal energy at 298.15 K (Hartree): -418.040522
Enthalpy at 298.15 K (Hartree): -418.039578
Free energy at 298.15 K (Hartree): -418.079602
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1714.7756465391
Atomization energy at 298.15 K (kcal/mol): -1725.325327847
Atomization enthalpy at 298.15 K (kcal/mol): -1734.808243855
Atomization free energy at 298.15 K (kcal/mol): -1598.2390676221