Molecule SMILES: CC12COC(C1)CCC2
Rotational constants A, B, C (GHz): 2.47934, 1.70813, 1.4193
Dipole moment mu (Debye): 1.5376
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1059.7707
Zero-point vibrational energy (Hartree): 0.20909
Internal energy at 0 K (Hartree): -388.3243
Internal energy at 298.15 K (Hartree): -388.316395
Enthalpy at 298.15 K (Hartree): -388.315451
Free energy at 298.15 K (Hartree): -388.355952
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -2184.812518007
Atomization energy at 298.15 K (kcal/mol): -2200.293792546
Atomization enthalpy at 298.15 K (kcal/mol): -2213.334684584
Atomization free energy at 298.15 K (kcal/mol): -2028.677611154