Molecule SMILES: CCC1C(O)C1C(C)=O
Rotational constants A, B, C (GHz): 2.6276, 1.08992, 1.01252
Dipole moment mu (Debye): 3.2566
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1339.914
Zero-point vibrational energy (Hartree): 0.180411
Internal energy at 0 K (Hartree): -424.242222
Internal energy at 298.15 K (Hartree): -424.232204
Enthalpy at 298.15 K (Hartree): -424.23126
Free energy at 298.15 K (Hartree): -424.277437
Heat capacity at 298.15 K (cal/mol K): 36.781
Atomization energy at 0 K (kcal/mol): -1996.9746014561
Atomization energy at 298.15 K (kcal/mol): -2009.3522164811
Atomization enthalpy at 298.15 K (kcal/mol): -2021.2071165091
Atomization free energy at 298.15 K (kcal/mol): -1856.19044727