Molecule SMILES: C1C(N1)(C#N)C#N
Rotational constants A, B, C (GHz): 3.79096, 2.61463, 1.73874
Dipole moment mu (Debye): 4.2269
Isotropic polarizability alpha (Bohr^3): 52.95
HOMO energy (Hartree): -0.3062
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 674.7042
Zero-point vibrational energy (Hartree): 0.067274
Internal energy at 0 K (Hartree): -318.339586
Internal energy at 298.15 K (Hartree): -318.333317
Enthalpy at 298.15 K (Hartree): -318.332373
Free energy at 298.15 K (Hartree): -318.369804
Heat capacity at 298.15 K (cal/mol K): 21.809
Atomization energy at 0 K (kcal/mol): -1066.825540864
Atomization energy at 298.15 K (kcal/mol): -1071.779724419
Atomization enthalpy at 298.15 K (kcal/mol): -1077.11292341
Atomization free energy at 298.15 K (kcal/mol): -1000.917015576