Molecule SMILES: CC#CC(=O)OCCO
Rotational constants A, B, C (GHz): 3.12279, 0.70501, 0.59493
Dipole moment mu (Debye): 2.8394
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1852.5052
Zero-point vibrational energy (Hartree): 0.132883
Internal energy at 0 K (Hartree): -458.962843
Internal energy at 298.15 K (Hartree): -458.952317
Enthalpy at 298.15 K (Hartree): -458.951373
Free energy at 298.15 K (Hartree): -459.002378
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -1685.6711516101
Atomization energy at 298.15 K (kcal/mol): -1694.175153578
Atomization enthalpy at 298.15 K (kcal/mol): -1703.658069586
Atomization free energy at 298.15 K (kcal/mol): -1574.0837361761