Molecule SMILES: CC12CC(O1)C2C=O
Rotational constants A, B, C (GHz): 3.53861, 1.69683, 1.43003
Dipole moment mu (Debye): 2.9536
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 907.6161
Zero-point vibrational energy (Hartree): 0.128622
Internal energy at 0 K (Hartree): -383.684576
Internal energy at 298.15 K (Hartree): -383.677094
Enthalpy at 298.15 K (Hartree): -383.67615
Free energy at 298.15 K (Hartree): -383.716406
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1551.5800084181
Atomization energy at 298.15 K (kcal/mol): -1561.1055950381
Atomization enthalpy at 298.15 K (kcal/mol): -1569.99614255
Atomization free energy at 298.15 K (kcal/mol): -1444.540778216