Molecule SMILES: CCC1(CO)CC1C=O
Rotational constants A, B, C (GHz): 2.41274, 1.08627, 0.88735
Dipole moment mu (Debye): 3.1682
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1379.7661
Zero-point vibrational energy (Hartree): 0.17995
Internal energy at 0 K (Hartree): -424.222957
Internal energy at 298.15 K (Hartree): -424.212587
Enthalpy at 298.15 K (Hartree): -424.211643
Free energy at 298.15 K (Hartree): -424.25872
Heat capacity at 298.15 K (cal/mol K): 37.326
Atomization energy at 0 K (kcal/mol): -1984.8856405711
Atomization energy at 298.15 K (kcal/mol): -1997.042372428
Atomization enthalpy at 298.15 K (kcal/mol): -2008.897272456
Atomization free energy at 298.15 K (kcal/mol): -1844.445361317