Molecule SMILES: CC1C2C3C(C#N)C2N13
Rotational constants A, B, C (GHz): 4.99344, 1.08427, 1.0259
Dipole moment mu (Debye): 5.4456
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1182.5768
Zero-point vibrational energy (Hartree): 0.136469
Internal energy at 0 K (Hartree): -380.785663
Internal energy at 298.15 K (Hartree): -380.778152
Enthalpy at 298.15 K (Hartree): -380.777207
Free energy at 298.15 K (Hartree): -380.817652
Heat capacity at 298.15 K (cal/mol K): 28.908
Atomization energy at 0 K (kcal/mol): -1686.9657026771
Atomization energy at 298.15 K (kcal/mol): -1697.3622717891
Atomization enthalpy at 298.15 K (kcal/mol): -1706.844560288
Atomization free energy at 298.15 K (kcal/mol): -1570.7949615071