Molecule SMILES: O=C1CC23OC4C2CC134
Rotational constants A, B, C (GHz): 3.23638, 1.74735, 1.53783
Dipole moment mu (Debye): 3.0456
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 878.7656
Zero-point vibrational energy (Hartree): 0.111403
Internal energy at 0 K (Hartree): -420.478974
Internal energy at 298.15 K (Hartree): -420.47238
Enthalpy at 298.15 K (Hartree): -420.471435
Free energy at 298.15 K (Hartree): -420.509876
Heat capacity at 298.15 K (cal/mol K): 26.586
Atomization energy at 0 K (kcal/mol): -1519.0574719661
Atomization energy at 298.15 K (kcal/mol): -1528.2523613431
Atomization enthalpy at 298.15 K (kcal/mol): -1536.548657832
Atomization free energy at 298.15 K (kcal/mol): -1415.679756779