Molecule SMILES: C#CC(C#C)(C1CC1)O
Rotational constants A, B, C (GHz): 2.0237, 1.46713, 1.23776
Dipole moment mu (Debye): 1.0731
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1127.9397
Zero-point vibrational energy (Hartree): 0.131797
Internal energy at 0 K (Hartree): -384.590661
Internal energy at 298.15 K (Hartree): -384.581039
Enthalpy at 298.15 K (Hartree): -384.580095
Free energy at 298.15 K (Hartree): -384.624829
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -1725.4753024981
Atomization energy at 298.15 K (kcal/mol): -1734.5478276201
Atomization enthalpy at 298.15 K (kcal/mol): -1744.030743628
Atomization free energy at 298.15 K (kcal/mol): -1611.0320936051