Molecule SMILES: CC1C2OC2C(C)C1=O
Rotational constants A, B, C (GHz): 2.28329, 1.81874, 1.19543
Dipole moment mu (Debye): 2.8346
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1080.1276
Zero-point vibrational energy (Hartree): 0.158458
Internal energy at 0 K (Hartree): -423.049241
Internal energy at 298.15 K (Hartree): -423.040638
Enthalpy at 298.15 K (Hartree): -423.039694
Free energy at 298.15 K (Hartree): -423.082455
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1876.2199070411
Atomization energy at 298.15 K (kcal/mol): -1887.708341813
Atomization enthalpy at 298.15 K (kcal/mol): -1898.377249831
Atomization free energy at 298.15 K (kcal/mol): -1747.551069118