Molecule SMILES: OCC1=CC2CN2C1
Rotational constants A, B, C (GHz): 5.33807, 1.37526, 1.20319
Dipole moment mu (Debye): 2.2555
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1006.799
Zero-point vibrational energy (Hartree): 0.142955
Internal energy at 0 K (Hartree): -363.832
Internal energy at 298.15 K (Hartree): -363.824597
Enthalpy at 298.15 K (Hartree): -363.823653
Free energy at 298.15 K (Hartree): -363.863817
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1631.818956739
Atomization energy at 298.15 K (kcal/mol): -1642.2826693141
Atomization enthalpy at 298.15 K (kcal/mol): -1651.766212831
Atomization free energy at 298.15 K (kcal/mol): -1518.034004787