Molecule SMILES: CC1(O)C(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.48076, 1.50151, 1.25708
Dipole moment mu (Debye): 2.1524
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1057.1373
Zero-point vibrational energy (Hartree): 0.132062
Internal energy at 0 K (Hartree): -458.937639
Internal energy at 298.15 K (Hartree): -458.928532
Enthalpy at 298.15 K (Hartree): -458.927587
Free energy at 298.15 K (Hartree): -458.971816
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1669.8554147741
Atomization energy at 298.15 K (kcal/mol): -1679.249852013
Atomization enthalpy at 298.15 K (kcal/mol): -1688.732140512
Atomization free energy at 298.15 K (kcal/mol): -1554.905806118