Molecule SMILES: C#CC(C#C)(C#C)N
Rotational constants A, B, C (GHz): 2.11891, 2.08603, 1.48699
Dipole moment mu (Debye): 1.1576
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 913.2538
Zero-point vibrational energy (Hartree): 0.091148
Internal energy at 0 K (Hartree): -324.190117
Internal energy at 298.15 K (Hartree): -324.18127
Enthalpy at 298.15 K (Hartree): -324.180326
Free energy at 298.15 K (Hartree): -324.222832
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1366.392689883
Atomization energy at 298.15 K (kcal/mol): -1372.396695995
Atomization enthalpy at 298.15 K (kcal/mol): -1379.508255492
Atomization free energy at 298.15 K (kcal/mol): -1280.169188229