Molecule SMILES: CCCC(N)(C#C)C#N
Rotational constants A, B, C (GHz): 2.12163, 1.09441, 0.91963
Dipole moment mu (Debye): 4.4684
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1395.6065
Zero-point vibrational energy (Hartree): 0.156501
Internal energy at 0 K (Hartree): -382.038687
Internal energy at 298.15 K (Hartree): -382.02805
Enthalpy at 298.15 K (Hartree): -382.027106
Free energy at 298.15 K (Hartree): -382.074339
Heat capacity at 298.15 K (cal/mol K): 38.26
Atomization energy at 0 K (kcal/mol): -1845.397919979
Atomization energy at 298.15 K (kcal/mol): -1855.6100014451
Atomization enthalpy at 298.15 K (kcal/mol): -1866.278909463
Atomization free energy at 298.15 K (kcal/mol): -1718.154782504