Molecule SMILES: NC(CC#N)C#CC#C
Rotational constants A, B, C (GHz): 6.01661, 0.60332, 0.55982
Dipole moment mu (Debye): 3.0109
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1845.6971
Zero-point vibrational energy (Hartree): 0.110891
Internal energy at 0 K (Hartree): -379.621093
Internal energy at 298.15 K (Hartree): -379.611467
Enthalpy at 298.15 K (Hartree): -379.610522
Free energy at 298.15 K (Hartree): -379.656205
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1584.039166461
Atomization energy at 298.15 K (kcal/mol): -1591.33144855
Atomization enthalpy at 298.15 K (kcal/mol): -1599.627745039
Atomization free energy at 298.15 K (kcal/mol): -1483.19909767