Molecule SMILES: CC1C2C3OC1(C=O)C23
Rotational constants A, B, C (GHz): 2.64272, 1.65969, 1.32724
Dipole moment mu (Debye): 4.0632
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1002.8069
Zero-point vibrational energy (Hartree): 0.134247
Internal energy at 0 K (Hartree): -421.762983
Internal energy at 298.15 K (Hartree): -421.755157
Enthalpy at 298.15 K (Hartree): -421.754213
Free energy at 298.15 K (Hartree): -421.795422
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1696.9330556331
Atomization energy at 298.15 K (kcal/mol): -1707.13195941
Atomization enthalpy at 298.15 K (kcal/mol): -1716.614875418
Atomization free energy at 298.15 K (kcal/mol): -1581.148860007