Molecule SMILES: CCC1(OC1C=O)C#C
Rotational constants A, B, C (GHz): 2.49635, 1.27531, 0.96768
Dipole moment mu (Debye): 2.9994
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1235.5581
Zero-point vibrational energy (Hartree): 0.131626
Internal energy at 0 K (Hartree): -421.778045
Internal energy at 298.15 K (Hartree): -421.768422
Enthalpy at 298.15 K (Hartree): -421.767477
Free energy at 298.15 K (Hartree): -421.812683
Heat capacity at 298.15 K (cal/mol K): 34.4
Atomization energy at 0 K (kcal/mol): -1706.3845961911
Atomization energy at 298.15 K (kcal/mol): -1715.455866295
Atomization enthalpy at 298.15 K (kcal/mol): -1724.938154794
Atomization free energy at 298.15 K (kcal/mol): -1591.980292856