Molecule SMILES: CCC1(CN=CN1)C#N
Rotational constants A, B, C (GHz): 2.34172, 1.46591, 1.16356
Dipole moment mu (Debye): 3.9192
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1125.0169
Zero-point vibrational energy (Hartree): 0.148593
Internal energy at 0 K (Hartree): -398.156561
Internal energy at 298.15 K (Hartree): -398.147809
Enthalpy at 298.15 K (Hartree): -398.146865
Free energy at 298.15 K (Hartree): -398.190023
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1770.760744501
Atomization energy at 298.15 K (kcal/mol): -1781.266500179
Atomization enthalpy at 298.15 K (kcal/mol): -1791.342412192
Atomization free energy at 298.15 K (kcal/mol): -1648.520736283