Molecule SMILES: CC1=CC23COC2C1O3
Rotational constants A, B, C (GHz): 3.41212, 1.49296, 1.35175
Dipole moment mu (Debye): 0.9505
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1003.1737
Zero-point vibrational energy (Hartree): 0.134445
Internal energy at 0 K (Hartree): -421.666873
Internal energy at 298.15 K (Hartree): -421.659503
Enthalpy at 298.15 K (Hartree): -421.658559
Free energy at 298.15 K (Hartree): -421.698337
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1636.6231656431
Atomization energy at 298.15 K (kcal/mol): -1647.108213524
Atomization enthalpy at 298.15 K (kcal/mol): -1656.5911295321
Atomization free energy at 298.15 K (kcal/mol): -1520.227148742