Molecule SMILES: CC(C)C#CC(O)C#C
Rotational constants A, B, C (GHz): 2.84929, 0.70621, 0.64744
Dipole moment mu (Debye): 1.9763
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1823.2193
Zero-point vibrational energy (Hartree): 0.155248
Internal energy at 0 K (Hartree): -385.82273
Internal energy at 298.15 K (Hartree): -385.811763
Enthalpy at 298.15 K (Hartree): -385.810819
Free energy at 298.15 K (Hartree): -385.860859
Heat capacity at 298.15 K (cal/mol K): 38.699
Atomization energy at 0 K (kcal/mol): -1870.758068705
Atomization energy at 298.15 K (kcal/mol): -1880.7636997101
Atomization enthalpy at 298.15 K (kcal/mol): -1891.432607728
Atomization free energy at 298.15 K (kcal/mol): -1745.4294611891