Molecule SMILES: CC(C)C1C2C3OC2C13
Rotational constants A, B, C (GHz): 4.01975, 1.06827, 0.97529
Dipole moment mu (Debye): 1.9949
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1291.7221
Zero-point vibrational energy (Hartree): 0.181367
Internal energy at 0 K (Hartree): -386.998668
Internal energy at 298.15 K (Hartree): -386.990219
Enthalpy at 298.15 K (Hartree): -386.989275
Free energy at 298.15 K (Hartree): -387.031817
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1980.8181272331
Atomization energy at 298.15 K (kcal/mol): -1994.1809313881
Atomization enthalpy at 298.15 K (kcal/mol): -2006.035831416
Atomization free energy at 298.15 K (kcal/mol): -1838.9935631251