Molecule SMILES: CC1(N)CC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.87842, 1.80571, 1.10042
Dipole moment mu (Debye): 6.134
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1111.0902
Zero-point vibrational energy (Hartree): 0.123243
Internal energy at 0 K (Hartree): -396.937545
Internal energy at 298.15 K (Hartree): -396.928278
Enthalpy at 298.15 K (Hartree): -396.927334
Free energy at 298.15 K (Hartree): -396.971174
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -1633.668853271
Atomization energy at 298.15 K (kcal/mol): -1642.074336326
Atomization enthalpy at 298.15 K (kcal/mol): -1650.964256329
Atomization free energy at 298.15 K (kcal/mol): -1524.9046008281