Molecule SMILES: OC1COC11CC1C=O
Rotational constants A, B, C (GHz): 2.77457, 1.13186, 1.01867
Dipole moment mu (Debye): 3.7615
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1217.1986
Zero-point vibrational energy (Hartree): 0.133436
Internal energy at 0 K (Hartree): -458.927284
Internal energy at 298.15 K (Hartree): -458.918438
Enthalpy at 298.15 K (Hartree): -458.917493
Free energy at 298.15 K (Hartree): -458.961446
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1663.3575590791
Atomization energy at 298.15 K (kcal/mol): -1672.915776167
Atomization enthalpy at 298.15 K (kcal/mol): -1682.398064666
Atomization free energy at 298.15 K (kcal/mol): -1548.3985377881