Molecule SMILES: CC12CCOC1C(=O)O2
Rotational constants A, B, C (GHz): 2.27825, 1.88542, 1.33234
Dipole moment mu (Debye): 4.2748
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 994.8863
Zero-point vibrational energy (Hartree): 0.136504
Internal energy at 0 K (Hartree): -459.000118
Internal energy at 298.15 K (Hartree): -458.992465
Enthalpy at 298.15 K (Hartree): -458.991521
Free energy at 298.15 K (Hartree): -459.032184
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1709.0615495851
Atomization energy at 298.15 K (kcal/mol): -1719.36838491
Atomization enthalpy at 298.15 K (kcal/mol): -1728.851300918
Atomization free energy at 298.15 K (kcal/mol): -1592.78726943