Molecule SMILES: OC1CCN2C=NC=C12
Rotational constants A, B, C (GHz): 3.20319, 1.57696, 1.19051
Dipole moment mu (Debye): 2.7252
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1025.0798
Zero-point vibrational energy (Hartree): 0.139931
Internal energy at 0 K (Hartree): -418.049259
Internal energy at 298.15 K (Hartree): -418.042014
Enthalpy at 298.15 K (Hartree): -418.04107
Free energy at 298.15 K (Hartree): -418.080999
Heat capacity at 298.15 K (cal/mol K): 27.966
Atomization energy at 0 K (kcal/mol): -1715.698712278
Atomization energy at 298.15 K (kcal/mol): -1726.261571275
Atomization enthalpy at 298.15 K (kcal/mol): -1735.744487283
Atomization free energy at 298.15 K (kcal/mol): -1599.1156976951