Molecule SMILES: OC12CC3=CCC1(O)C23
Rotational constants A, B, C (GHz): 2.50951, 2.14752, 1.37173
Dipole moment mu (Debye): 2.0617
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 929.4353
Zero-point vibrational energy (Hartree): 0.134915
Internal energy at 0 K (Hartree): -421.716432
Internal energy at 298.15 K (Hartree): -421.708981
Enthalpy at 298.15 K (Hartree): -421.708037
Free energy at 298.15 K (Hartree): -421.747515
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1667.7218841741
Atomization energy at 298.15 K (kcal/mol): -1678.156103826
Atomization enthalpy at 298.15 K (kcal/mol): -1687.639019834
Atomization free energy at 298.15 K (kcal/mol): -1551.0867863441