Molecule SMILES: CC1(CC=O)CCC1=O
Rotational constants A, B, C (GHz): 2.7721, 1.14188, 1.00083
Dipole moment mu (Debye): 3.977
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1252.6117
Zero-point vibrational energy (Hartree): 0.156034
Internal energy at 0 K (Hartree): -423.047953
Internal energy at 298.15 K (Hartree): -423.03829
Enthalpy at 298.15 K (Hartree): -423.037346
Free energy at 298.15 K (Hartree): -423.083346
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1875.4116754491
Atomization energy at 298.15 K (kcal/mol): -1886.2349506811
Atomization enthalpy at 298.15 K (kcal/mol): -1896.9038586991
Atomization free energy at 298.15 K (kcal/mol): -1748.110179637