Molecule SMILES: CCC(=O)C1OCCO1
Rotational constants A, B, C (GHz): 3.29971, 1.01518, 0.95807
Dipole moment mu (Debye): 3.6575
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1334.9431
Zero-point vibrational energy (Hartree): 0.157791
Internal energy at 0 K (Hartree): -460.179064
Internal energy at 298.15 K (Hartree): -460.169514
Enthalpy at 298.15 K (Hartree): -460.168569
Free energy at 298.15 K (Hartree): -460.215902
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1821.0091551851
Atomization energy at 298.15 K (kcal/mol): -1831.902711425
Atomization enthalpy at 298.15 K (kcal/mol): -1842.570991934
Atomization free energy at 298.15 K (kcal/mol): -1694.3583862061