Molecule SMILES: CC(=O)C#CCO
Rotational constants A, B, C (GHz): 7.79011, 1.06645, 0.9491
Dipole moment mu (Debye): 4.7432
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1157.3028
Zero-point vibrational energy (Hartree): 0.098529
Internal energy at 0 K (Hartree): -344.431301
Internal energy at 298.15 K (Hartree): -344.422854
Enthalpy at 298.15 K (Hartree): -344.42191
Free energy at 298.15 K (Hartree): -344.465251
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1296.8383373051
Atomization energy at 298.15 K (kcal/mol): -1303.092091999
Atomization enthalpy at 298.15 K (kcal/mol): -1310.204279005
Atomization free energy at 298.15 K (kcal/mol): -1213.62750636