Molecule SMILES: CC(=O)C12CCC1CO2
Rotational constants A, B, C (GHz): 2.64598, 1.56716, 1.18225
Dipole moment mu (Debye): 2.3604
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1095.942
Zero-point vibrational energy (Hartree): 0.157932
Internal energy at 0 K (Hartree): -423.014812
Internal energy at 298.15 K (Hartree): -423.006088
Enthalpy at 298.15 K (Hartree): -423.005144
Free energy at 298.15 K (Hartree): -423.048931
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1854.6153996801
Atomization energy at 298.15 K (kcal/mol): -1866.027905863
Atomization enthalpy at 298.15 K (kcal/mol): -1876.696813881
Atomization free energy at 298.15 K (kcal/mol): -1726.514457402