Molecule SMILES: CC1COC1C=O
Rotational constants A, B, C (GHz): 3.71781, 2.55363, 1.8752
Dipole moment mu (Debye): 3.6885
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 715.9779
Zero-point vibrational energy (Hartree): 0.123705
Internal energy at 0 K (Hartree): -345.638357
Internal energy at 298.15 K (Hartree): -345.631107
Enthalpy at 298.15 K (Hartree): -345.630162
Free energy at 298.15 K (Hartree): -345.670291
Heat capacity at 298.15 K (cal/mol K): 25.082
Atomization energy at 0 K (kcal/mol): -1426.425220895
Atomization energy at 298.15 K (kcal/mol): -1435.20720935
Atomization enthalpy at 298.15 K (kcal/mol): -1443.504760857
Atomization free energy at 298.15 K (kcal/mol): -1328.578370034