Molecule SMILES: CCC1(C#C)C2CC1C2
Rotational constants A, B, C (GHz): 2.24084, 1.67524, 1.14591
Dipole moment mu (Debye): 0.5399
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1154.2172
Zero-point vibrational energy (Hartree): 0.182055
Internal energy at 0 K (Hartree): -349.870166
Internal energy at 298.15 K (Hartree): -349.861418
Enthalpy at 298.15 K (Hartree): -349.860474
Free energy at 298.15 K (Hartree): -349.90329
Heat capacity at 298.15 K (cal/mol K): 34.682
Atomization energy at 0 K (kcal/mol): -2036.857818478
Atomization energy at 298.15 K (kcal/mol): -2050.0336249511
Atomization enthalpy at 298.15 K (kcal/mol): -2061.888524979
Atomization free energy at 298.15 K (kcal/mol): -1895.2735903171