Molecule SMILES: OC12CC(C1)(C=O)C=C2
Rotational constants A, B, C (GHz): 3.61179, 1.27009, 1.11781
Dipole moment mu (Debye): 2.7672
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1091.4623
Zero-point vibrational energy (Hartree): 0.134694
Internal energy at 0 K (Hartree): -421.796033
Internal energy at 298.15 K (Hartree): -421.788076
Enthalpy at 298.15 K (Hartree): -421.787131
Free energy at 298.15 K (Hartree): -421.828513
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -1717.6722280831
Atomization energy at 298.15 K (kcal/mol): -1727.7889281811
Atomization enthalpy at 298.15 K (kcal/mol): -1737.27121668
Atomization free energy at 298.15 K (kcal/mol): -1601.913760326