Molecule SMILES: C#CC(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.48554, 1.99077, 1.15831
Dipole moment mu (Debye): 1.4074
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1004.6289
Zero-point vibrational energy (Hartree): 0.115815
Internal energy at 0 K (Hartree): -325.407464
Internal energy at 298.15 K (Hartree): -325.39918
Enthalpy at 298.15 K (Hartree): -325.398236
Free energy at 298.15 K (Hartree): -325.440256
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1502.4372685921
Atomization energy at 298.15 K (kcal/mol): -1510.5716677591
Atomization enthalpy at 298.15 K (kcal/mol): -1518.869219266
Atomization free energy at 298.15 K (kcal/mol): -1402.891123359