Molecule SMILES: C#CCCC#CC1CC1
Rotational constants A, B, C (GHz): 8.04673, 0.48533, 0.47421
Dipole moment mu (Debye): 0.9659
Isotropic polarizability alpha (Bohr^3): 94.24
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 2288.0171
Zero-point vibrational energy (Hartree): 0.157161
Internal energy at 0 K (Hartree): -348.684258
Internal energy at 298.15 K (Hartree): -348.674214
Enthalpy at 298.15 K (Hartree): -348.673269
Free energy at 298.15 K (Hartree): -348.72175
Heat capacity at 298.15 K (cal/mol K): 35.621
Atomization energy at 0 K (kcal/mol): -1920.54149522
Atomization energy at 298.15 K (kcal/mol): -1931.1269445411
Atomization enthalpy at 298.15 K (kcal/mol): -1941.79522505
Atomization free energy at 298.15 K (kcal/mol): -1795.069188143