Molecule SMILES: CC1C2CN1C2C#N
Rotational constants A, B, C (GHz): 4.08649, 1.6618, 1.37849
Dipole moment mu (Debye): 4.3394
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 914.4606
Zero-point vibrational energy (Hartree): 0.131612
Internal energy at 0 K (Hartree): -342.714952
Internal energy at 298.15 K (Hartree): -342.707897
Enthalpy at 298.15 K (Hartree): -342.706953
Free energy at 298.15 K (Hartree): -342.746131
Heat capacity at 298.15 K (cal/mol K): 26.831
Atomization energy at 0 K (kcal/mol): -1546.441964726
Atomization energy at 298.15 K (kcal/mol): -1556.235497689
Atomization enthalpy at 298.15 K (kcal/mol): -1565.126045201
Atomization free energy at 298.15 K (kcal/mol): -1438.890059671