Molecule SMILES: CC1OC(=O)CC2CC12
Rotational constants A, B, C (GHz): 2.34697, 1.7131, 1.15709
Dipole moment mu (Debye): 4.3844
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1097.2505
Zero-point vibrational energy (Hartree): 0.160213
Internal energy at 0 K (Hartree): -423.066525
Internal energy at 298.15 K (Hartree): -423.058469
Enthalpy at 298.15 K (Hartree): -423.057524
Free energy at 298.15 K (Hartree): -423.099118
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1887.0657725971
Atomization energy at 298.15 K (kcal/mol): -1898.8974547921
Atomization enthalpy at 298.15 K (kcal/mol): -1909.565735301
Atomization free energy at 298.15 K (kcal/mol): -1758.007251585