Molecule SMILES: OCC1C2CC2(O)C1=O
Rotational constants A, B, C (GHz): 3.07001, 1.26157, 0.98885
Dipole moment mu (Debye): 2.8157
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1176.6826
Zero-point vibrational energy (Hartree): 0.13462
Internal energy at 0 K (Hartree): -458.938599
Internal energy at 298.15 K (Hartree): -458.929828
Enthalpy at 298.15 K (Hartree): -458.928884
Free energy at 298.15 K (Hartree): -458.972299
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1670.4578234141
Atomization energy at 298.15 K (kcal/mol): -1680.0631036771
Atomization enthalpy at 298.15 K (kcal/mol): -1689.546019685
Atomization free energy at 298.15 K (kcal/mol): -1555.2088929651