Molecule SMILES: C#CC#CC1(CO1)C#C
Rotational constants A, B, C (GHz): 3.39685, 0.84572, 0.70874
Dipole moment mu (Debye): 1.6853
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1511.7408
Zero-point vibrational energy (Hartree): 0.084952
Internal energy at 0 K (Hartree): -382.165328
Internal energy at 298.15 K (Hartree): -382.156434
Enthalpy at 298.15 K (Hartree): -382.15549
Free energy at 298.15 K (Hartree): -382.199277
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1459.2602568291
Atomization energy at 298.15 K (kcal/mol): -1465.2353975271
Atomization enthalpy at 298.15 K (kcal/mol): -1472.346329515
Atomization free energy at 298.15 K (kcal/mol): -1371.4215470091