Molecule SMILES: OCC1CN2C=CN=C12
Rotational constants A, B, C (GHz): 3.2565, 1.41621, 1.06385
Dipole moment mu (Debye): 3.924
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1106.6658
Zero-point vibrational energy (Hartree): 0.138642
Internal energy at 0 K (Hartree): -418.001747
Internal energy at 298.15 K (Hartree): -417.994114
Enthalpy at 298.15 K (Hartree): -417.99317
Free energy at 298.15 K (Hartree): -418.034572
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1685.8845046701
Atomization energy at 298.15 K (kcal/mol): -1696.2038901751
Atomization enthalpy at 298.15 K (kcal/mol): -1705.686806183
Atomization free energy at 298.15 K (kcal/mol): -1569.9823373521