Molecule SMILES: CCOCC12CC1CC2
Rotational constants A, B, C (GHz): 4.51297, 0.7425, 0.71452
Dipole moment mu (Debye): 1.0367
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1719.7658
Zero-point vibrational energy (Hartree): 0.205075
Internal energy at 0 K (Hartree): -388.257583
Internal energy at 298.15 K (Hartree): -388.247886
Enthalpy at 298.15 K (Hartree): -388.246942
Free energy at 298.15 K (Hartree): -388.293071
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -2142.9470000541
Atomization energy at 298.15 K (kcal/mol): -2157.303778465
Atomization enthalpy at 298.15 K (kcal/mol): -2170.344670503
Atomization free energy at 298.15 K (kcal/mol): -1989.219217725