Molecule SMILES: CC1(OCCO1)CC=O
Rotational constants A, B, C (GHz): 2.59399, 1.26621, 1.0825
Dipole moment mu (Debye): 3.6535
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1193.6105
Zero-point vibrational energy (Hartree): 0.156929
Internal energy at 0 K (Hartree): -460.178474
Internal energy at 298.15 K (Hartree): -460.169152
Enthalpy at 298.15 K (Hartree): -460.168207
Free energy at 298.15 K (Hartree): -460.213453
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -1820.6389248751
Atomization energy at 298.15 K (kcal/mol): -1831.675553167
Atomization enthalpy at 298.15 K (kcal/mol): -1842.343833676
Atomization free energy at 298.15 K (kcal/mol): -1692.8216166651