Molecule SMILES: C1CC12COCC(=O)O2
Rotational constants A, B, C (GHz): 2.81607, 1.51342, 1.11417
Dipole moment mu (Debye): 3.5226
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1087.1531
Zero-point vibrational energy (Hartree): 0.136137
Internal energy at 0 K (Hartree): -458.975673
Internal energy at 298.15 K (Hartree): -458.967937
Enthalpy at 298.15 K (Hartree): -458.966993
Free energy at 298.15 K (Hartree): -459.008213
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1693.72209208
Atomization energy at 298.15 K (kcal/mol): -1703.976844158
Atomization enthalpy at 298.15 K (kcal/mol): -1713.459760166
Atomization free energy at 298.15 K (kcal/mol): -1577.745251191