Molecule SMILES: CC12CC3(CN1C23)C#N
Rotational constants A, B, C (GHz): 4.1467, 1.23036, 1.11267
Dipole moment mu (Debye): 3.3531
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1110.7612
Zero-point vibrational energy (Hartree): 0.13657
Internal energy at 0 K (Hartree): -380.826218
Internal energy at 298.15 K (Hartree): -380.818561
Enthalpy at 298.15 K (Hartree): -380.817617
Free energy at 298.15 K (Hartree): -380.85812
Heat capacity at 298.15 K (cal/mol K): 29.785
Atomization energy at 0 K (kcal/mol): -1712.414330172
Atomization energy at 298.15 K (kcal/mol): -1722.7192829701
Atomization enthalpy at 298.15 K (kcal/mol): -1732.202198978
Atomization free energy at 298.15 K (kcal/mol): -1596.188995719