Molecule SMILES: OC12CC1(C=O)C(=O)C2
Rotational constants A, B, C (GHz): 2.34975, 1.70009, 1.21087
Dipole moment mu (Debye): 2.8032
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1012.8337
Zero-point vibrational energy (Hartree): 0.110315
Internal energy at 0 K (Hartree): -457.761452
Internal energy at 298.15 K (Hartree): -457.753143
Enthalpy at 298.15 K (Hartree): -457.752199
Free energy at 298.15 K (Hartree): -457.795003
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1559.6391065051
Atomization energy at 298.15 K (kcal/mol): -1567.757190438
Atomization enthalpy at 298.15 K (kcal/mol): -1576.054114436
Atomization free energy at 298.15 K (kcal/mol): -1457.667638987