Molecule SMILES: CC12C3CN1C(C#N)C23
Rotational constants A, B, C (GHz): 2.9451, 1.52575, 1.25556
Dipole moment mu (Debye): 4.8331
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1031.8554
Zero-point vibrational energy (Hartree): 0.136678
Internal energy at 0 K (Hartree): -380.810512
Internal energy at 298.15 K (Hartree): -380.802879
Enthalpy at 298.15 K (Hartree): -380.801934
Free energy at 298.15 K (Hartree): -380.842565
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1702.5586738181
Atomization energy at 298.15 K (kcal/mol): -1712.8786868321
Atomization enthalpy at 298.15 K (kcal/mol): -1722.360975331
Atomization free energy at 298.15 K (kcal/mol): -1586.428093224