Molecule SMILES: CC#CC1(O)CC1C#C
Rotational constants A, B, C (GHz): 1.9124, 1.27126, 0.85194
Dipole moment mu (Debye): 1.5095
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1387.4133
Zero-point vibrational energy (Hartree): 0.131823
Internal energy at 0 K (Hartree): -384.614663
Internal energy at 298.15 K (Hartree): -384.604485
Enthalpy at 298.15 K (Hartree): -384.60354
Free energy at 298.15 K (Hartree): -384.652144
Heat capacity at 298.15 K (cal/mol K): 36.296
Atomization energy at 0 K (kcal/mol): -1740.5367735161
Atomization energy at 298.15 K (kcal/mol): -1749.2604036341
Atomization enthalpy at 298.15 K (kcal/mol): -1758.742692133
Atomization free energy at 298.15 K (kcal/mol): -1628.1725019401