Molecule SMILES: CCC(=O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.44319, 1.07783, 0.9092
Dipole moment mu (Debye): 2.6641
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1363.1217
Zero-point vibrational energy (Hartree): 0.181717
Internal energy at 0 K (Hartree): -387.092469
Internal energy at 298.15 K (Hartree): -387.083226
Enthalpy at 298.15 K (Hartree): -387.082282
Free energy at 298.15 K (Hartree): -387.127115
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -2039.679098942
Atomization energy at 298.15 K (kcal/mol): -2052.5436609511
Atomization enthalpy at 298.15 K (kcal/mol): -2064.398560979
Atomization free energy at 298.15 K (kcal/mol): -1898.793915807