Molecule SMILES: OC(CC#C)C=O
Rotational constants A, B, C (GHz): 5.05361, 1.6726, 1.3306
Dipole moment mu (Debye): 1.8451
Isotropic polarizability alpha (Bohr^3): 55.96
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 851.8114
Zero-point vibrational energy (Hartree): 0.098926
Internal energy at 0 K (Hartree): -344.426062
Internal energy at 298.15 K (Hartree): -344.418527
Enthalpy at 298.15 K (Hartree): -344.417582
Free energy at 298.15 K (Hartree): -344.457887
Heat capacity at 298.15 K (cal/mol K): 26.591
Atomization energy at 0 K (kcal/mol): -1293.550817654
Atomization energy at 298.15 K (kcal/mol): -1300.376860556
Atomization enthalpy at 298.15 K (kcal/mol): -1307.488420053
Atomization free energy at 298.15 K (kcal/mol): -1209.0065300841