Molecule SMILES: CCCC1CC(C1)C#C
Rotational constants A, B, C (GHz): 5.56473, 0.63514, 0.61522
Dipole moment mu (Debye): 0.9242
Isotropic polarizability alpha (Bohr^3): 93.69
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1900.2413
Zero-point vibrational energy (Hartree): 0.204375
Internal energy at 0 K (Hartree): -351.121228
Internal energy at 298.15 K (Hartree): -351.111033
Enthalpy at 298.15 K (Hartree): -351.110088
Free energy at 298.15 K (Hartree): -351.156891
Heat capacity at 298.15 K (cal/mol K): 37.932
Atomization energy at 0 K (kcal/mol): -2194.058863122
Atomization energy at 298.15 K (kcal/mol): -2208.1037695601
Atomization enthalpy at 298.15 K (kcal/mol): -2221.144034089
Atomization free energy at 298.15 K (kcal/mol): -2040.69691854