Molecule SMILES: OC(C#N)C1=NCCN1
Rotational constants A, B, C (GHz): 3.10569, 1.18902, 0.94888
Dipole moment mu (Debye): 5.4559
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1217.9464
Zero-point vibrational energy (Hartree): 0.125573
Internal energy at 0 K (Hartree): -434.082839
Internal energy at 298.15 K (Hartree): -434.07435
Enthalpy at 298.15 K (Hartree): -434.073406
Free energy at 298.15 K (Hartree): -434.116772
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1588.166293154
Atomization energy at 298.15 K (kcal/mol): -1597.059350702
Atomization enthalpy at 298.15 K (kcal/mol): -1605.949270705
Atomization free energy at 298.15 K (kcal/mol): -1479.336779775