Molecule SMILES: CC1OC(C=O)C2CC12
Rotational constants A, B, C (GHz): 2.71974, 1.41563, 1.16611
Dipole moment mu (Debye): 3.6665
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1122.6785
Zero-point vibrational energy (Hartree): 0.158509
Internal energy at 0 K (Hartree): -423.029388
Internal energy at 298.15 K (Hartree): -423.020974
Enthalpy at 298.15 K (Hartree): -423.02003
Free energy at 298.15 K (Hartree): -423.062713
Heat capacity at 298.15 K (cal/mol K): 31.674
Atomization energy at 0 K (kcal/mol): -1863.761970864
Atomization energy at 298.15 K (kcal/mol): -1875.369004837
Atomization enthalpy at 298.15 K (kcal/mol): -1886.037912855
Atomization free energy at 298.15 K (kcal/mol): -1735.16278644