Molecule SMILES: CCC(NCC#C)C#N
Rotational constants A, B, C (GHz): 1.80385, 1.19711, 0.85305
Dipole moment mu (Debye): 4.3203
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1424.848
Zero-point vibrational energy (Hartree): 0.157367
Internal energy at 0 K (Hartree): -382.0389
Internal energy at 298.15 K (Hartree): -382.028551
Enthalpy at 298.15 K (Hartree): -382.027607
Free energy at 298.15 K (Hartree): -382.075204
Heat capacity at 298.15 K (cal/mol K): 36.682
Atomization energy at 0 K (kcal/mol): -1845.531579396
Atomization energy at 298.15 K (kcal/mol): -1855.9243834541
Atomization enthalpy at 298.15 K (kcal/mol): -1866.593291472
Atomization free energy at 298.15 K (kcal/mol): -1718.697577789