Molecule SMILES: CC1C2COC1C(=O)O2
Rotational constants A, B, C (GHz): 2.98885, 1.52836, 1.47265
Dipole moment mu (Debye): 4.5273
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 968.6481
Zero-point vibrational energy (Hartree): 0.137738
Internal energy at 0 K (Hartree): -459.001173
Internal energy at 298.15 K (Hartree): -458.993967
Enthalpy at 298.15 K (Hartree): -458.993023
Free energy at 298.15 K (Hartree): -459.032662
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1709.7235715801
Atomization energy at 298.15 K (kcal/mol): -1720.310903428
Atomization enthalpy at 298.15 K (kcal/mol): -1729.793819436
Atomization free energy at 298.15 K (kcal/mol): -1593.0872187321