Molecule SMILES: CC1OC11CCC(=O)C1
Rotational constants A, B, C (GHz): 4.11794, 1.03154, 0.92779
Dipole moment mu (Debye): 3.3152
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1294.8684
Zero-point vibrational energy (Hartree): 0.157842
Internal energy at 0 K (Hartree): -423.049705
Internal energy at 298.15 K (Hartree): -423.041011
Enthalpy at 298.15 K (Hartree): -423.040066
Free energy at 298.15 K (Hartree): -423.083415
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -1876.5110712171
Atomization energy at 298.15 K (kcal/mol): -1887.9424026701
Atomization enthalpy at 298.15 K (kcal/mol): -1898.610683179
Atomization free energy at 298.15 K (kcal/mol): -1748.153477758