Molecule SMILES: C1CCC(=O)C1
Rotational constants A, B, C (GHz): 6.60272, 3.33567, 2.39369
Dipole moment mu (Debye): 2.8451
Isotropic polarizability alpha (Bohr^3): 52.83
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 547.0211
Zero-point vibrational energy (Hartree): 0.120921
Internal energy at 0 K (Hartree): -270.47247
Internal energy at 298.15 K (Hartree): -270.466895
Enthalpy at 298.15 K (Hartree): -270.465951
Free energy at 298.15 K (Hartree): -270.501576
Heat capacity at 298.15 K (cal/mol K): 20.712
Atomization energy at 0 K (kcal/mol): -1362.853539123
Atomization energy at 298.15 K (kcal/mol): -1371.798052409
Atomization enthalpy at 298.15 K (kcal/mol): -1379.503862929
Atomization free energy at 298.15 K (kcal/mol): -1272.615234887