Molecule SMILES: CC1C2OC2(C=O)C1C
Rotational constants A, B, C (GHz): 3.11976, 1.23362, 1.038
Dipole moment mu (Debye): 3.9191
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1206.5133
Zero-point vibrational energy (Hartree): 0.156599
Internal energy at 0 K (Hartree): -423.002013
Internal energy at 298.15 K (Hartree): -422.992836
Enthalpy at 298.15 K (Hartree): -422.991892
Free energy at 298.15 K (Hartree): -423.035865
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1846.583911989
Atomization energy at 298.15 K (kcal/mol): -1857.712156595
Atomization enthalpy at 298.15 K (kcal/mol): -1868.381064613
Atomization free energy at 298.15 K (kcal/mol): -1718.315424808