Molecule SMILES: N#CCC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.51062, 1.08099, 0.81112
Dipole moment mu (Debye): 6.1542
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.3164
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1384.8655
Zero-point vibrational energy (Hartree): 0.135695
Internal energy at 0 K (Hartree): -380.88516
Internal energy at 298.15 K (Hartree): -380.876063
Enthalpy at 298.15 K (Hartree): -380.875119
Free energy at 298.15 K (Hartree): -380.919975
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1749.40096565
Atomization energy at 298.15 K (kcal/mol): -1758.802305488
Atomization enthalpy at 298.15 K (kcal/mol): -1768.285221496
Atomization free energy at 298.15 K (kcal/mol): -1635.0035649141