Molecule SMILES: CC#CCC(=O)OC
Rotational constants A, B, C (GHz): 7.96176, 0.8089, 0.74446
Dipole moment mu (Debye): 1.3441
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1510.4035
Zero-point vibrational energy (Hartree): 0.12726
Internal energy at 0 K (Hartree): -383.750595
Internal energy at 298.15 K (Hartree): -383.740759
Enthalpy at 298.15 K (Hartree): -383.739815
Free energy at 298.15 K (Hartree): -383.787845
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1593.007525089
Atomization energy at 298.15 K (kcal/mol): -1601.0559555231
Atomization enthalpy at 298.15 K (kcal/mol): -1609.946503035
Atomization free energy at 298.15 K (kcal/mol): -1489.369393667