Molecule SMILES: CCC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.65507, 1.47963, 1.04292
Dipole moment mu (Debye): 2.7342
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1180.4325
Zero-point vibrational energy (Hartree): 0.175078
Internal energy at 0 K (Hartree): -349.006007
Internal energy at 298.15 K (Hartree): -348.996691
Enthalpy at 298.15 K (Hartree): -348.995746
Free energy at 298.15 K (Hartree): -349.040973
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1889.271466732
Atomization energy at 298.15 K (kcal/mol): -1901.2010403311
Atomization enthalpy at 298.15 K (kcal/mol): -1912.462944354
Atomization free energy at 298.15 K (kcal/mol): -1757.7142048821