Molecule SMILES: CCC1OC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.63723, 0.88813, 0.85896
Dipole moment mu (Debye): 3.5292
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1419.4215
Zero-point vibrational energy (Hartree): 0.132479
Internal energy at 0 K (Hartree): -421.782641
Internal energy at 298.15 K (Hartree): -421.773086
Enthalpy at 298.15 K (Hartree): -421.772142
Free energy at 298.15 K (Hartree): -421.817924
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1709.2686275551
Atomization energy at 298.15 K (kcal/mol): -1718.382568271
Atomization enthalpy at 298.15 K (kcal/mol): -1727.865484279
Atomization free energy at 298.15 K (kcal/mol): -1595.269067525