Molecule SMILES: CCC1C(O)CCC1=O
Rotational constants A, B, C (GHz): 2.30122, 1.41586, 1.03348
Dipole moment mu (Debye): 3.8383
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1241.0249
Zero-point vibrational energy (Hartree): 0.181848
Internal energy at 0 K (Hartree): -424.265818
Internal energy at 298.15 K (Hartree): -424.256366
Enthalpy at 298.15 K (Hartree): -424.255422
Free energy at 298.15 K (Hartree): -424.300282
Heat capacity at 298.15 K (cal/mol K): 35.418
Atomization energy at 0 K (kcal/mol): -2011.7813038201
Atomization energy at 298.15 K (kcal/mol): -2024.5140889391
Atomization enthalpy at 298.15 K (kcal/mol): -2036.3689889671
Atomization free energy at 298.15 K (kcal/mol): -1870.525890375