Molecule SMILES: CCC1(CO1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.5076, 1.36073, 1.05553
Dipole moment mu (Debye): 2.1027
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1180.318
Zero-point vibrational energy (Hartree): 0.132304
Internal energy at 0 K (Hartree): -421.785015
Internal energy at 298.15 K (Hartree): -421.775493
Enthalpy at 298.15 K (Hartree): -421.774549
Free energy at 298.15 K (Hartree): -421.819745
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1710.7583339211
Atomization energy at 298.15 K (kcal/mol): -1719.892982434
Atomization enthalpy at 298.15 K (kcal/mol): -1729.375898442
Atomization free energy at 298.15 K (kcal/mol): -1596.411761414