Molecule SMILES: N#CCC1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.50867, 0.74395, 0.69191
Dipole moment mu (Debye): 3.3743
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.3192
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1545.3306
Zero-point vibrational energy (Hartree): 0.13673
Internal energy at 0 K (Hartree): -380.893287
Internal energy at 298.15 K (Hartree): -380.884615
Enthalpy at 298.15 K (Hartree): -380.883671
Free energy at 298.15 K (Hartree): -380.927645
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1754.500731293
Atomization energy at 298.15 K (kcal/mol): -1764.1687624561
Atomization enthalpy at 298.15 K (kcal/mol): -1773.651678464
Atomization free energy at 298.15 K (kcal/mol): -1639.816558944