Molecule SMILES: CCOC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.73162, 1.16294, 0.99147
Dipole moment mu (Debye): 3.0374
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1281.3824
Zero-point vibrational energy (Hartree): 0.15774
Internal energy at 0 K (Hartree): -423.010096
Internal energy at 298.15 K (Hartree): -423.001217
Enthalpy at 298.15 K (Hartree): -423.000273
Free energy at 298.15 K (Hartree): -423.044673
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1851.656067236
Atomization energy at 298.15 K (kcal/mol): -1862.971309524
Atomization enthalpy at 298.15 K (kcal/mol): -1873.640217542
Atomization free energy at 298.15 K (kcal/mol): -1723.8425240801