Molecule SMILES: OC12CC3C1C2(O)C3=O
Rotational constants A, B, C (GHz): 2.72311, 1.81774, 1.29402
Dipole moment mu (Debye): 2.0109
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 945.5411
Zero-point vibrational energy (Hartree): 0.111016
Internal energy at 0 K (Hartree): -457.720008
Internal energy at 298.15 K (Hartree): -457.712207
Enthalpy at 298.15 K (Hartree): -457.711263
Free energy at 298.15 K (Hartree): -457.751926
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1533.6326235091
Atomization energy at 298.15 K (kcal/mol): -1542.0694820141
Atomization enthalpy at 298.15 K (kcal/mol): -1550.366406012
Atomization free energy at 298.15 K (kcal/mol): -1430.6364337941