Molecule SMILES: CCC(=O)C1CC1C
Rotational constants A, B, C (GHz): 4.09861, 1.18705, 1.10511
Dipole moment mu (Debye): 2.4795
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1194.0777
Zero-point vibrational energy (Hartree): 0.175359
Internal energy at 0 K (Hartree): -349.026414
Internal energy at 298.15 K (Hartree): -349.01717
Enthalpy at 298.15 K (Hartree): -349.016226
Free energy at 298.15 K (Hartree): -349.060684
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1902.077042895
Atomization energy at 298.15 K (kcal/mol): -1914.0517971421
Atomization enthalpy at 298.15 K (kcal/mol): -1925.314328674
Atomization free energy at 298.15 K (kcal/mol): -1770.083034781