Molecule SMILES: OCC1=CNN=CC1=N
Rotational constants A, B, C (GHz): 2.64825, 1.48052, 0.95521
Dipole moment mu (Debye): 2.4899
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1161.6079
Zero-point vibrational energy (Hartree): 0.126495
Internal energy at 0 K (Hartree): -434.068243
Internal energy at 298.15 K (Hartree): -434.060122
Enthalpy at 298.15 K (Hartree): -434.059178
Free energy at 298.15 K (Hartree): -434.101127
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1579.00717179
Atomization energy at 298.15 K (kcal/mol): -1588.13115265
Atomization enthalpy at 298.15 K (kcal/mol): -1597.021072653
Atomization free energy at 298.15 K (kcal/mol): -1469.5194014701