Molecule SMILES: CC(=O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 4.29915, 1.36339, 1.13337
Dipole moment mu (Debye): 0.6574
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0797
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1063.101
Zero-point vibrational energy (Hartree): 0.128337
Internal energy at 0 K (Hartree): -383.765431
Internal energy at 298.15 K (Hartree): -383.756912
Enthalpy at 298.15 K (Hartree): -383.755968
Free energy at 298.15 K (Hartree): -383.799479
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1602.317248613
Atomization energy at 298.15 K (kcal/mol): -1611.1921084
Atomization enthalpy at 298.15 K (kcal/mol): -1620.082655912
Atomization free energy at 298.15 K (kcal/mol): -1496.669833373