Molecule SMILES: OC1CCN2N=CC=C12
Rotational constants A, B, C (GHz): 3.08844, 1.61777, 1.17249
Dipole moment mu (Debye): 1.3632
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1031.9446
Zero-point vibrational energy (Hartree): 0.139679
Internal energy at 0 K (Hartree): -418.034232
Internal energy at 298.15 K (Hartree): -418.026877
Enthalpy at 298.15 K (Hartree): -418.025933
Free energy at 298.15 K (Hartree): -418.066265
Heat capacity at 298.15 K (cal/mol K): 28.119
Atomization energy at 0 K (kcal/mol): -1706.269134535
Atomization energy at 298.15 K (kcal/mol): -1716.762967542
Atomization enthalpy at 298.15 K (kcal/mol): -1726.24588355
Atomization free energy at 298.15 K (kcal/mol): -1589.869980089