Molecule SMILES: CC12C3C(CN13)C2C#N
Rotational constants A, B, C (GHz): 2.8958, 1.62775, 1.22045
Dipole moment mu (Debye): 2.8499
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1023.4372
Zero-point vibrational energy (Hartree): 0.136757
Internal energy at 0 K (Hartree): -380.822107
Internal energy at 298.15 K (Hartree): -380.814519
Enthalpy at 298.15 K (Hartree): -380.813574
Free energy at 298.15 K (Hartree): -380.85404
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1709.8346406731
Atomization energy at 298.15 K (kcal/mol): -1720.1828915921
Atomization enthalpy at 298.15 K (kcal/mol): -1729.665180091
Atomization free energy at 298.15 K (kcal/mol): -1593.6287589991