Molecule SMILES: C1CC12COC(=O)CO2
Rotational constants A, B, C (GHz): 3.65364, 1.28519, 1.12025
Dipole moment mu (Debye): 3.8638
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1096.8664
Zero-point vibrational energy (Hartree): 0.136331
Internal energy at 0 K (Hartree): -458.976276
Internal energy at 298.15 K (Hartree): -458.96853
Enthalpy at 298.15 K (Hartree): -458.967586
Free energy at 298.15 K (Hartree): -459.008776
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1694.1004800071
Atomization energy at 298.15 K (kcal/mol): -1704.348956995
Atomization enthalpy at 298.15 K (kcal/mol): -1713.831873003
Atomization free energy at 298.15 K (kcal/mol): -1578.0985387581