Molecule SMILES: CC(O)C1(O)CCC=C1
Rotational constants A, B, C (GHz): 2.37295, 1.44615, 1.25437
Dipole moment mu (Debye): 2.2641
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1134.9103
Zero-point vibrational energy (Hartree): 0.181636
Internal energy at 0 K (Hartree): -424.239662
Internal energy at 298.15 K (Hartree): -424.230234
Enthalpy at 298.15 K (Hartree): -424.22929
Free energy at 298.15 K (Hartree): -424.273329
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -1995.3681784161
Atomization energy at 298.15 K (kcal/mol): -2008.116023751
Atomization enthalpy at 298.15 K (kcal/mol): -2019.970923779
Atomization free energy at 298.15 K (kcal/mol): -1853.612640298