Molecule SMILES: C#CCCOC=O
Rotational constants A, B, C (GHz): 15.36347, 0.96061, 0.95661
Dipole moment mu (Debye): 3.4488
Isotropic polarizability alpha (Bohr^3): 57.61
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1133.2561
Zero-point vibrational energy (Hartree): 0.099399
Internal energy at 0 K (Hartree): -344.440065
Internal energy at 298.15 K (Hartree): -344.432332
Enthalpy at 298.15 K (Hartree): -344.431387
Free energy at 298.15 K (Hartree): -344.472938
Heat capacity at 298.15 K (cal/mol K): 25.81
Atomization energy at 0 K (kcal/mol): -1302.337826181
Atomization energy at 298.15 K (kcal/mol): -1309.039622301
Atomization enthalpy at 298.15 K (kcal/mol): -1316.151181798
Atomization free energy at 298.15 K (kcal/mol): -1218.451168043