Molecule SMILES: CC1C2OCC1(C)C2=O
Rotational constants A, B, C (GHz): 2.2054, 1.72249, 1.44072
Dipole moment mu (Debye): 2.8392
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1027.3502
Zero-point vibrational energy (Hartree): 0.158508
Internal energy at 0 K (Hartree): -423.020945
Internal energy at 298.15 K (Hartree): -423.012346
Enthalpy at 298.15 K (Hartree): -423.011402
Free energy at 298.15 K (Hartree): -423.053765
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1858.4639123771
Atomization energy at 298.15 K (kcal/mol): -1869.954857185
Atomization enthalpy at 298.15 K (kcal/mol): -1880.623765203
Atomization free energy at 298.15 K (kcal/mol): -1729.547835908