Molecule SMILES: CC1COC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.83389, 1.47979, 1.10445
Dipole moment mu (Debye): 1.7391
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1138.9265
Zero-point vibrational energy (Hartree): 0.158663
Internal energy at 0 K (Hartree): -423.04297
Internal energy at 298.15 K (Hartree): -423.034431
Enthalpy at 298.15 K (Hartree): -423.033487
Free energy at 298.15 K (Hartree): -423.076164
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1872.2847981021
Atomization energy at 298.15 K (kcal/mol): -1883.81339345
Atomization enthalpy at 298.15 K (kcal/mol): -1894.482301468
Atomization free energy at 298.15 K (kcal/mol): -1743.603409999