Molecule SMILES: CC1CC(CC=O)C1
Rotational constants A, B, C (GHz): 5.26586, 0.9446, 0.87473
Dipole moment mu (Debye): 2.8304
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1353.7639
Zero-point vibrational energy (Hartree): 0.175676
Internal energy at 0 K (Hartree): -349.011502
Internal energy at 298.15 K (Hartree): -349.002658
Enthalpy at 298.15 K (Hartree): -349.001714
Free energy at 298.15 K (Hartree): -349.045885
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1892.7196286871
Atomization energy at 298.15 K (kcal/mol): -1904.9453865341
Atomization enthalpy at 298.15 K (kcal/mol): -1916.207918066
Atomization free energy at 298.15 K (kcal/mol): -1760.7965290901