Molecule SMILES: CC1(O)CCC(C1)C=O
Rotational constants A, B, C (GHz): 3.21089, 1.04107, 0.973
Dipole moment mu (Debye): 4.2448
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1310.0907
Zero-point vibrational energy (Hartree): 0.181367
Internal energy at 0 K (Hartree): -424.257999
Internal energy at 298.15 K (Hartree): -424.248546
Enthalpy at 298.15 K (Hartree): -424.247602
Free energy at 298.15 K (Hartree): -424.292496
Heat capacity at 298.15 K (cal/mol K): 35.723
Atomization energy at 0 K (kcal/mol): -2006.8748109491
Atomization energy at 298.15 K (kcal/mol): -2019.6069685591
Atomization enthalpy at 298.15 K (kcal/mol): -2031.461868587
Atomization free energy at 298.15 K (kcal/mol): -1865.6401053011