Molecule SMILES: C(Cc1nnon1)C#N
Rotational constants A, B, C (GHz): 7.17263, 0.73444, 0.69241
Dipole moment mu (Debye): 1.2861
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.3328
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1485.566
Zero-point vibrational energy (Hartree): 0.088965
Internal energy at 0 K (Hartree): -448.8871
Internal energy at 298.15 K (Hartree): -448.879282
Enthalpy at 298.15 K (Hartree): -448.878337
Free energy at 298.15 K (Hartree): -448.921141
Heat capacity at 298.15 K (cal/mol K): 26.612
Atomization energy at 0 K (kcal/mol): -1317.076757573
Atomization energy at 298.15 K (kcal/mol): -1323.724587919
Atomization enthalpy at 298.15 K (kcal/mol): -1330.834892398
Atomization free energy at 298.15 K (kcal/mol): -1228.063350905