Molecule SMILES: CCC1OC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.06769, 1.43517, 0.94372
Dipole moment mu (Debye): 3.8872
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1254.6756
Zero-point vibrational energy (Hartree): 0.133881
Internal energy at 0 K (Hartree): -421.824201
Internal energy at 298.15 K (Hartree): -421.815119
Enthalpy at 298.15 K (Hartree): -421.814175
Free energy at 298.15 K (Hartree): -421.858489
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1735.3479015951
Atomization energy at 298.15 K (kcal/mol): -1744.758654068
Atomization enthalpy at 298.15 K (kcal/mol): -1754.241570076
Atomization free energy at 298.15 K (kcal/mol): -1620.72397011