Molecule SMILES: CC12CC1OCO2
Rotational constants A, B, C (GHz): 4.71985, 2.80392, 2.25394
Dipole moment mu (Debye): 1.1156
Isotropic polarizability alpha (Bohr^3): 56.16
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 635.958
Zero-point vibrational energy (Hartree): 0.125137
Internal energy at 0 K (Hartree): -345.632414
Internal energy at 298.15 K (Hartree): -345.626092
Enthalpy at 298.15 K (Hartree): -345.625148
Free energy at 298.15 K (Hartree): -345.662221
Heat capacity at 298.15 K (cal/mol K): 24.05
Atomization energy at 0 K (kcal/mol): -1422.695934908
Atomization energy at 298.15 K (kcal/mol): -1432.0602517151
Atomization enthalpy at 298.15 K (kcal/mol): -1440.358430731
Atomization free energy at 298.15 K (kcal/mol): -1323.514372404