Molecule SMILES: OC12CC1(O)C=CCC2
Rotational constants A, B, C (GHz): 2.48643, 1.74696, 1.25484
Dipole moment mu (Debye): 2.1106
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1039.9481
Zero-point vibrational energy (Hartree): 0.159391
Internal energy at 0 K (Hartree): -423.022542
Internal energy at 298.15 K (Hartree): -423.014391
Enthalpy at 298.15 K (Hartree): -423.013447
Free energy at 298.15 K (Hartree): -423.054413
Heat capacity at 298.15 K (cal/mol K): 33.364
Atomization energy at 0 K (kcal/mol): -1859.46604425
Atomization energy at 298.15 K (kcal/mol): -1871.2381130901
Atomization enthalpy at 298.15 K (kcal/mol): -1881.907021108
Atomization free energy at 298.15 K (kcal/mol): -1729.95446174