Molecule SMILES: C#CC1(CCCC1)C#C
Rotational constants A, B, C (GHz): 2.2347, 1.48048, 1.16905
Dipole moment mu (Debye): 0.8784
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1151.8472
Zero-point vibrational energy (Hartree): 0.158165
Internal energy at 0 K (Hartree): -348.69946
Internal energy at 298.15 K (Hartree): -348.690273
Enthalpy at 298.15 K (Hartree): -348.689329
Free energy at 298.15 K (Hartree): -348.733409
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1930.080887038
Atomization energy at 298.15 K (kcal/mol): -1941.2041115721
Atomization enthalpy at 298.15 K (kcal/mol): -1951.87301959
Atomization free energy at 298.15 K (kcal/mol): -1802.3853155741