Molecule SMILES: C#CC#CCC1CCC1
Rotational constants A, B, C (GHz): 5.4463, 0.61131, 0.56621
Dipole moment mu (Debye): 1.3099
Isotropic polarizability alpha (Bohr^3): 98.37
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1930.0672
Zero-point vibrational energy (Hartree): 0.157966
Internal energy at 0 K (Hartree): -348.694846
Internal energy at 298.15 K (Hartree): -348.685469
Enthalpy at 298.15 K (Hartree): -348.684525
Free energy at 298.15 K (Hartree): -348.729994
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1927.185560512
Atomization energy at 298.15 K (kcal/mol): -1938.1895583361
Atomization enthalpy at 298.15 K (kcal/mol): -1948.858466354
Atomization free energy at 298.15 K (kcal/mol): -1800.242372339