Molecule SMILES: C1CC(C1)C(=O)C2CC2
Rotational constants A, B, C (GHz): 4.13056, 0.92001, 0.84487
Dipole moment mu (Debye): 2.5709
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1452.3906
Zero-point vibrational energy (Hartree): 0.182828
Internal energy at 0 K (Hartree): -387.090747
Internal energy at 298.15 K (Hartree): -387.081754
Enthalpy at 298.15 K (Hartree): -387.08081
Free energy at 298.15 K (Hartree): -387.125805
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -2038.5985284441
Atomization energy at 298.15 K (kcal/mol): -2051.6199677031
Atomization enthalpy at 298.15 K (kcal/mol): -2063.474867731
Atomization free energy at 298.15 K (kcal/mol): -1897.9718790171