Molecule SMILES: CCC1(COCO1)C=O
Rotational constants A, B, C (GHz): 2.41385, 1.38323, 1.14321
Dipole moment mu (Debye): 1.6776
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1153.4376
Zero-point vibrational energy (Hartree): 0.157684
Internal energy at 0 K (Hartree): -460.172
Internal energy at 298.15 K (Hartree): -460.162776
Enthalpy at 298.15 K (Hartree): -460.161832
Free energy at 298.15 K (Hartree): -460.206485
Heat capacity at 298.15 K (cal/mol K): 33.004
Atomization energy at 0 K (kcal/mol): -1816.5764316091
Atomization energy at 298.15 K (kcal/mol): -1827.674555783
Atomization enthalpy at 298.15 K (kcal/mol): -1838.3434638011
Atomization free energy at 298.15 K (kcal/mol): -1688.449133953