Molecule SMILES: CC12C3OC1CC23CO
Rotational constants A, B, C (GHz): 2.5339, 1.43592, 1.18587
Dipole moment mu (Debye): 2.358
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1122.5663
Zero-point vibrational energy (Hartree): 0.158301
Internal energy at 0 K (Hartree): -422.953811
Internal energy at 298.15 K (Hartree): -422.94517
Enthalpy at 298.15 K (Hartree): -422.944226
Free energy at 298.15 K (Hartree): -422.987245
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1816.336723171
Atomization energy at 298.15 K (kcal/mol): -1827.8013126011
Atomization enthalpy at 298.15 K (kcal/mol): -1838.470220619
Atomization free energy at 298.15 K (kcal/mol): -1687.805937228