Molecule SMILES: CC1(O)C2C(=O)CC12O
Rotational constants A, B, C (GHz): 2.52416, 1.47517, 1.18685
Dipole moment mu (Debye): 3.6412
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1075.0912
Zero-point vibrational energy (Hartree): 0.133035
Internal energy at 0 K (Hartree): -458.948267
Internal energy at 298.15 K (Hartree): -458.939489
Enthalpy at 298.15 K (Hartree): -458.938545
Free energy at 298.15 K (Hartree): -458.981089
Heat capacity at 298.15 K (cal/mol K): 33.95
Atomization energy at 0 K (kcal/mol): -1676.5245804261
Atomization energy at 298.15 K (kcal/mol): -1686.125468126
Atomization enthalpy at 298.15 K (kcal/mol): -1695.608384134
Atomization free energy at 298.15 K (kcal/mol): -1560.7246970751