Molecule SMILES: CC1C2(C)OC(=O)C12C
Rotational constants A, B, C (GHz): 1.86946, 1.56103, 1.49049
Dipole moment mu (Debye): 4.3616
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1098.171
Zero-point vibrational energy (Hartree): 0.156884
Internal energy at 0 K (Hartree): -423.046332
Internal energy at 298.15 K (Hartree): -423.036877
Enthalpy at 298.15 K (Hartree): -423.035932
Free energy at 298.15 K (Hartree): -423.080114
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1874.3944833601
Atomization energy at 298.15 K (kcal/mol): -1885.348280464
Atomization enthalpy at 298.15 K (kcal/mol): -1896.0165609731
Atomization free energy at 298.15 K (kcal/mol): -1746.082070549