Molecule SMILES: C#CC1CCC(O1)C#C
Rotational constants A, B, C (GHz): 4.51484, 1.00702, 0.94766
Dipole moment mu (Debye): 1.8043
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1255.021
Zero-point vibrational energy (Hartree): 0.13436
Internal energy at 0 K (Hartree): -384.621218
Internal energy at 298.15 K (Hartree): -384.612478
Enthalpy at 298.15 K (Hartree): -384.611534
Free energy at 298.15 K (Hartree): -384.655213
Heat capacity at 298.15 K (cal/mol K): 32.752
Atomization energy at 0 K (kcal/mol): -1744.6500950111
Atomization energy at 298.15 K (kcal/mol): -1754.2760830711
Atomization enthalpy at 298.15 K (kcal/mol): -1763.758999079
Atomization free energy at 298.15 K (kcal/mol): -1630.0983270611