Molecule SMILES: O=C1CC2CC(=O)CC12
Rotational constants A, B, C (GHz): 2.94243, 1.36392, 1.1565
Dipole moment mu (Debye): 3.6948
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1082.1411
Zero-point vibrational energy (Hartree): 0.13575
Internal energy at 0 K (Hartree): -421.86796
Internal energy at 298.15 K (Hartree): -421.860283
Enthalpy at 298.15 K (Hartree): -421.859339
Free energy at 298.15 K (Hartree): -421.901304
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1762.8070679261
Atomization energy at 298.15 K (kcal/mol): -1773.099470544
Atomization enthalpy at 298.15 K (kcal/mol): -1782.582386552
Atomization free energy at 298.15 K (kcal/mol): -1647.5907679451