Molecule SMILES: O=CC12CC3COC1C23
Rotational constants A, B, C (GHz): 3.85852, 1.3766, 1.21649
Dipole moment mu (Debye): 3.475
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1029.4463
Zero-point vibrational energy (Hartree): 0.136799
Internal energy at 0 K (Hartree): -421.806518
Internal energy at 298.15 K (Hartree): -421.799344
Enthalpy at 298.15 K (Hartree): -421.7984
Free energy at 298.15 K (Hartree): -421.838235
Heat capacity at 298.15 K (cal/mol K): 27.844
Atomization energy at 0 K (kcal/mol): -1724.2516599481
Atomization energy at 298.15 K (kcal/mol): -1734.8596995931
Atomization enthalpy at 298.15 K (kcal/mol): -1744.342615601
Atomization free energy at 298.15 K (kcal/mol): -1608.014402824