Molecule SMILES: OC1C2CC3C2C(=O)C13
Rotational constants A, B, C (GHz): 3.07717, 1.66257, 1.34763
Dipole moment mu (Debye): 2.152
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 956.8824
Zero-point vibrational energy (Hartree): 0.137866
Internal energy at 0 K (Hartree): -421.803061
Internal energy at 298.15 K (Hartree): -421.796217
Enthalpy at 298.15 K (Hartree): -421.795273
Free energy at 298.15 K (Hartree): -421.834079
Heat capacity at 298.15 K (cal/mol K): 27.976
Atomization energy at 0 K (kcal/mol): -1722.0823613351
Atomization energy at 298.15 K (kcal/mol): -1732.8974789501
Atomization enthalpy at 298.15 K (kcal/mol): -1742.380394958
Atomization free energy at 298.15 K (kcal/mol): -1605.4064754201