Molecule SMILES: CCC(C#C)C(N)C#N
Rotational constants A, B, C (GHz): 2.19733, 1.22145, 0.8321
Dipole moment mu (Debye): 3.004
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1388.5611
Zero-point vibrational energy (Hartree): 0.157366
Internal energy at 0 K (Hartree): -382.046845
Internal energy at 298.15 K (Hartree): -382.036352
Enthalpy at 298.15 K (Hartree): -382.035408
Free energy at 298.15 K (Hartree): -382.082567
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -1850.5171384011
Atomization energy at 298.15 K (kcal/mol): -1860.8195811631
Atomization enthalpy at 298.15 K (kcal/mol): -1871.488489181
Atomization free energy at 298.15 K (kcal/mol): -1723.3179265561