Molecule SMILES: N#CCC(C#N)C1CN1
Rotational constants A, B, C (GHz): 3.16509, 1.03994, 0.85581
Dipole moment mu (Debye): 4.4372
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1311.7921
Zero-point vibrational energy (Hartree): 0.124596
Internal energy at 0 K (Hartree): -396.923232
Internal energy at 298.15 K (Hartree): -396.91435
Enthalpy at 298.15 K (Hartree): -396.913406
Free energy at 298.15 K (Hartree): -396.957752
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1624.687316954
Atomization energy at 298.15 K (kcal/mol): -1633.3343909741
Atomization enthalpy at 298.15 K (kcal/mol): -1642.224310977
Atomization free energy at 298.15 K (kcal/mol): -1516.4821750301