Molecule SMILES: CCC(OC=O)C#C
Rotational constants A, B, C (GHz): 2.14092, 1.68832, 0.9906
Dipole moment mu (Debye): 3.8558
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1153.9246
Zero-point vibrational energy (Hartree): 0.127047
Internal energy at 0 K (Hartree): -383.728913
Internal energy at 298.15 K (Hartree): -383.719734
Enthalpy at 298.15 K (Hartree): -383.71879
Free energy at 298.15 K (Hartree): -383.763612
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1579.401874951
Atomization energy at 298.15 K (kcal/mol): -1587.862578798
Atomization enthalpy at 298.15 K (kcal/mol): -1596.75312631
Atomization free energy at 298.15 K (kcal/mol): -1474.16296807