Molecule SMILES: CCC1(O)CCC=C1
Rotational constants A, B, C (GHz): 3.78844, 1.48093, 1.39472
Dipole moment mu (Debye): 1.2123
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1013.6886
Zero-point vibrational energy (Hartree): 0.176633
Internal energy at 0 K (Hartree): -349.021748
Internal energy at 298.15 K (Hartree): -349.013132
Enthalpy at 298.15 K (Hartree): -349.012188
Free energy at 298.15 K (Hartree): -349.054604
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1899.149085901
Atomization energy at 298.15 K (kcal/mol): -1911.5179158
Atomization enthalpy at 298.15 K (kcal/mol): -1922.780447332
Atomization free energy at 298.15 K (kcal/mol): -1766.267780061