Molecule SMILES: CC1=CC(=O)OC2CC12
Rotational constants A, B, C (GHz): 2.50238, 1.66455, 1.09034
Dipole moment mu (Debye): 5.3331
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1100.1108
Zero-point vibrational energy (Hartree): 0.136495
Internal energy at 0 K (Hartree): -421.864874
Internal energy at 298.15 K (Hartree): -421.857118
Enthalpy at 298.15 K (Hartree): -421.856174
Free energy at 298.15 K (Hartree): -421.897158
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1760.870575152
Atomization energy at 298.15 K (kcal/mol): -1771.1134045591
Atomization enthalpy at 298.15 K (kcal/mol): -1780.5963205671
Atomization free energy at 298.15 K (kcal/mol): -1644.989115631