Molecule SMILES: CC1OC2CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.42266, 1.70982, 1.32619
Dipole moment mu (Debye): 2.7936
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1038.9385
Zero-point vibrational energy (Hartree): 0.158337
Internal energy at 0 K (Hartree): -423.024931
Internal energy at 298.15 K (Hartree): -423.016437
Enthalpy at 298.15 K (Hartree): -423.015493
Free energy at 298.15 K (Hartree): -423.057581
Heat capacity at 298.15 K (cal/mol K): 32.673
Atomization energy at 0 K (kcal/mol): -1860.9651632511
Atomization energy at 298.15 K (kcal/mol): -1872.521996504
Atomization enthalpy at 298.15 K (kcal/mol): -1883.190904522
Atomization free energy at 298.15 K (kcal/mol): -1731.9424102521