Molecule SMILES: CCC1OC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 3.274, 1.10866, 0.8826
Dipole moment mu (Debye): 4.3875
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1357.3333
Zero-point vibrational energy (Hartree): 0.158448
Internal energy at 0 K (Hartree): -423.096078
Internal energy at 298.15 K (Hartree): -423.086888
Enthalpy at 298.15 K (Hartree): -423.085944
Free energy at 298.15 K (Hartree): -423.130347
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1905.610546074
Atomization energy at 298.15 K (kcal/mol): -1916.730633063
Atomization enthalpy at 298.15 K (kcal/mol): -1927.399541081
Atomization free energy at 298.15 K (kcal/mol): -1777.603730146