Molecule SMILES: CC1OC23CC(C2C)C13
Rotational constants A, B, C (GHz): 2.78101, 1.47324, 1.27576
Dipole moment mu (Debye): 1.4793
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1114.1564
Zero-point vibrational energy (Hartree): 0.182104
Internal energy at 0 K (Hartree): -386.954279
Internal energy at 298.15 K (Hartree): -386.946007
Enthalpy at 298.15 K (Hartree): -386.945063
Free energy at 298.15 K (Hartree): -386.986547
Heat capacity at 298.15 K (cal/mol K): 33.301
Atomization energy at 0 K (kcal/mol): -1952.963630232
Atomization energy at 298.15 K (kcal/mol): -1966.43750348
Atomization enthalpy at 298.15 K (kcal/mol): -1978.292403508
Atomization free energy at 298.15 K (kcal/mol): -1810.586230695