Molecule SMILES: CC1OC2CC3CC12O3
Rotational constants A, B, C (GHz): 3.24695, 1.57553, 1.34171
Dipole moment mu (Debye): 1.0162
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1010.9443
Zero-point vibrational energy (Hartree): 0.159959
Internal energy at 0 K (Hartree): -422.94318
Internal energy at 298.15 K (Hartree): -422.935871
Enthalpy at 298.15 K (Hartree): -422.934927
Free energy at 298.15 K (Hartree): -422.974548
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1809.6656749921
Atomization energy at 298.15 K (kcal/mol): -1821.9661064101
Atomization enthalpy at 298.15 K (kcal/mol): -1832.635014428
Atomization free energy at 298.15 K (kcal/mol): -1679.8384554551