Molecule SMILES: CCC1(C#C)C(C)C1C
Rotational constants A, B, C (GHz): 1.86748, 1.33078, 1.10064
Dipole moment mu (Debye): 1.0025
Isotropic polarizability alpha (Bohr^3): 93.23
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1319.279
Zero-point vibrational energy (Hartree): 0.202668
Internal energy at 0 K (Hartree): -351.121728
Internal energy at 298.15 K (Hartree): -351.110744
Enthalpy at 298.15 K (Hartree): -351.1098
Free energy at 298.15 K (Hartree): -351.157136
Heat capacity at 298.15 K (cal/mol K): 40.817
Atomization energy at 0 K (kcal/mol): -2194.3726176221
Atomization energy at 298.15 K (kcal/mol): -2207.9224194591
Atomization enthalpy at 298.15 K (kcal/mol): -2220.963311497
Atomization free energy at 298.15 K (kcal/mol): -2040.850658245