Molecule SMILES: OC1CC2CC(=O)CC12
Rotational constants A, B, C (GHz): 2.77511, 1.36904, 1.15724
Dipole moment mu (Debye): 2.3534
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1112.5823
Zero-point vibrational energy (Hartree): 0.160006
Internal energy at 0 K (Hartree): -423.046743
Internal energy at 298.15 K (Hartree): -423.03874
Enthalpy at 298.15 K (Hartree): -423.037796
Free energy at 298.15 K (Hartree): -423.079781
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1874.6523895591
Atomization energy at 298.15 K (kcal/mol): -1886.5173297311
Atomization enthalpy at 298.15 K (kcal/mol): -1897.186237749
Atomization free energy at 298.15 K (kcal/mol): -1745.8731100521