Molecule SMILES: C1CC1(C=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.07726, 1.66711, 1.23137
Dipole moment mu (Debye): 3.0864
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0903
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1048.5379
Zero-point vibrational energy (Hartree): 0.108982
Internal energy at 0 K (Hartree): -457.774119
Internal energy at 298.15 K (Hartree): -457.765112
Enthalpy at 298.15 K (Hartree): -457.764167
Free energy at 298.15 K (Hartree): -457.808623
Heat capacity at 298.15 K (cal/mol K): 31.049
Atomization energy at 0 K (kcal/mol): -1567.5877630081
Atomization energy at 298.15 K (kcal/mol): -1575.267845659
Atomization enthalpy at 298.15 K (kcal/mol): -1583.564142148
Atomization free energy at 298.15 K (kcal/mol): -1466.2143115671