Molecule SMILES: OCC1C(C#N)N1C=N
Rotational constants A, B, C (GHz): 2.08383, 1.42933, 1.11183
Dipole moment mu (Debye): 5.1731
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1139.6799
Zero-point vibrational energy (Hartree): 0.123564
Internal energy at 0 K (Hartree): -434.034031
Internal energy at 298.15 K (Hartree): -434.024913
Enthalpy at 298.15 K (Hartree): -434.023968
Free energy at 298.15 K (Hartree): -434.06832
Heat capacity at 298.15 K (cal/mol K): 32.086
Atomization energy at 0 K (kcal/mol): -1557.5388338821
Atomization energy at 298.15 K (kcal/mol): -1566.0371882691
Atomization enthalpy at 298.15 K (kcal/mol): -1574.9264807631
Atomization free energy at 298.15 K (kcal/mol): -1448.9327137071