Molecule SMILES: CCC1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.69331, 1.81578, 1.2408
Dipole moment mu (Debye): 3.2724
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1015.617
Zero-point vibrational energy (Hartree): 0.151896
Internal energy at 0 K (Hartree): -384.948802
Internal energy at 298.15 K (Hartree): -384.940115
Enthalpy at 298.15 K (Hartree): -384.939171
Free energy at 298.15 K (Hartree): -384.982263
Heat capacity at 298.15 K (cal/mol K): 31.616
Atomization energy at 0 K (kcal/mol): -1717.0415815381
Atomization energy at 298.15 K (kcal/mol): -1727.588125301
Atomization enthalpy at 298.15 K (kcal/mol): -1737.664664823
Atomization free energy at 298.15 K (kcal/mol): -1597.654856743