Molecule SMILES: C1CC1C(=O)CC=O
Rotational constants A, B, C (GHz): 5.21043, 1.03326, 0.98282
Dipole moment mu (Debye): 3.0445
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1197.322
Zero-point vibrational energy (Hartree): 0.12838
Internal energy at 0 K (Hartree): -383.755749
Internal energy at 298.15 K (Hartree): -383.747388
Enthalpy at 298.15 K (Hartree): -383.746444
Free energy at 298.15 K (Hartree): -383.790469
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1596.241706475
Atomization energy at 298.15 K (kcal/mol): -1605.215712684
Atomization enthalpy at 298.15 K (kcal/mol): -1614.106260196
Atomization free energy at 298.15 K (kcal/mol): -1491.015977283