Molecule SMILES: OCC1=CC(=N)NN=C1
Rotational constants A, B, C (GHz): 2.94614, 1.26566, 0.89024
Dipole moment mu (Debye): 3.5201
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1239.4081
Zero-point vibrational energy (Hartree): 0.125913
Internal energy at 0 K (Hartree): -434.069581
Internal energy at 298.15 K (Hartree): -434.06139
Enthalpy at 298.15 K (Hartree): -434.060446
Free energy at 298.15 K (Hartree): -434.10277
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1579.8467788321
Atomization energy at 298.15 K (kcal/mol): -1588.9268340621
Atomization enthalpy at 298.15 K (kcal/mol): -1597.816754065
Atomization free energy at 298.15 K (kcal/mol): -1470.550398757