Molecule SMILES: CC12OC3CC1C23CO
Rotational constants A, B, C (GHz): 2.48785, 1.60433, 1.26303
Dipole moment mu (Debye): 2.6056
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1070.2063
Zero-point vibrational energy (Hartree): 0.158259
Internal energy at 0 K (Hartree): -422.957538
Internal energy at 298.15 K (Hartree): -422.948914
Enthalpy at 298.15 K (Hartree): -422.94797
Free energy at 298.15 K (Hartree): -422.990755
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1818.6754492141
Atomization energy at 298.15 K (kcal/mol): -1830.1507062971
Atomization enthalpy at 298.15 K (kcal/mol): -1840.819614315
Atomization free energy at 298.15 K (kcal/mol): -1690.008493818