Molecule SMILES: C1CC(=O)C2(C1=O)CC2
Rotational constants A, B, C (GHz): 2.19947, 1.94934, 1.13957
Dipole moment mu (Debye): 0.8205
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1053.633
Zero-point vibrational energy (Hartree): 0.135637
Internal energy at 0 K (Hartree): -421.876867
Internal energy at 298.15 K (Hartree): -421.868726
Enthalpy at 298.15 K (Hartree): -421.867782
Free energy at 298.15 K (Hartree): -421.91032
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1768.3962905891
Atomization energy at 298.15 K (kcal/mol): -1778.3975290311
Atomization enthalpy at 298.15 K (kcal/mol): -1787.880445039
Atomization free energy at 298.15 K (kcal/mol): -1653.248389089