Molecule SMILES: CC12OC3C1C(CO)C23
Rotational constants A, B, C (GHz): 3.23644, 1.2398, 1.06151
Dipole moment mu (Debye): 2.5682
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1175.4646
Zero-point vibrational energy (Hartree): 0.157607
Internal energy at 0 K (Hartree): -422.928415
Internal energy at 298.15 K (Hartree): -422.91993
Enthalpy at 298.15 K (Hartree): -422.918986
Free energy at 298.15 K (Hartree): -422.961611
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1800.400504607
Atomization energy at 298.15 K (kcal/mol): -1811.9629854411
Atomization enthalpy at 298.15 K (kcal/mol): -1822.631893459
Atomization free energy at 298.15 K (kcal/mol): -1671.720371522