Molecule SMILES: OCC1=CC(=N)C=NN1
Rotational constants A, B, C (GHz): 3.71707, 1.12793, 0.88832
Dipole moment mu (Debye): 3.0737
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1252.0638
Zero-point vibrational energy (Hartree): 0.126769
Internal energy at 0 K (Hartree): -434.068229
Internal energy at 298.15 K (Hartree): -434.060274
Enthalpy at 298.15 K (Hartree): -434.05933
Free energy at 298.15 K (Hartree): -434.101075
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1578.998386664
Atomization energy at 298.15 K (kcal/mol): -1588.2265340181
Atomization enthalpy at 298.15 K (kcal/mol): -1597.116454021
Atomization free energy at 298.15 K (kcal/mol): -1469.486771002