Molecule SMILES: OCC1CC2=CC=NN12
Rotational constants A, B, C (GHz): 3.11405, 1.50284, 1.1047
Dipole moment mu (Debye): 3.0735
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1078.0937
Zero-point vibrational energy (Hartree): 0.138684
Internal energy at 0 K (Hartree): -417.987607
Internal energy at 298.15 K (Hartree): -417.980082
Enthalpy at 298.15 K (Hartree): -417.979138
Free energy at 298.15 K (Hartree): -418.02023
Heat capacity at 298.15 K (cal/mol K): 28.395
Atomization energy at 0 K (kcal/mol): -1677.0115274101
Atomization energy at 298.15 K (kcal/mol): -1687.3986838871
Atomization enthalpy at 298.15 K (kcal/mol): -1696.881599895
Atomization free energy at 298.15 K (kcal/mol): -1560.9826032741