Molecule SMILES: CCC1C2CCOCC12
Rotational constants A, B, C (GHz): 2.5466, 1.28364, 1.17553
Dipole moment mu (Debye): 1.2603
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1227.9115
Zero-point vibrational energy (Hartree): 0.208087
Internal energy at 0 K (Hartree): -388.287414
Internal energy at 298.15 K (Hartree): -388.278678
Enthalpy at 298.15 K (Hartree): -388.277734
Free energy at 298.15 K (Hartree): -388.32079
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -2161.6662210331
Atomization energy at 298.15 K (kcal/mol): -2176.6260355931
Atomization enthalpy at 298.15 K (kcal/mol): -2189.666927631
Atomization free energy at 298.15 K (kcal/mol): -2006.6131396961