Molecule SMILES: C#CC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.46791, 1.83325, 1.10803
Dipole moment mu (Debye): 0.7433
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1057.1007
Zero-point vibrational energy (Hartree): 0.127845
Internal energy at 0 K (Hartree): -309.378019
Internal energy at 298.15 K (Hartree): -309.369542
Enthalpy at 298.15 K (Hartree): -309.368598
Free energy at 298.15 K (Hartree): -309.411022
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1632.564437431
Atomization energy at 298.15 K (kcal/mol): -1641.4669076141
Atomization enthalpy at 298.15 K (kcal/mol): -1650.357455126
Atomization free energy at 298.15 K (kcal/mol): -1526.77332263