Molecule SMILES: CC1CCC2CCOC12
Rotational constants A, B, C (GHz): 2.44946, 1.69336, 1.25158
Dipole moment mu (Debye): 1.4176
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1109.5521
Zero-point vibrational energy (Hartree): 0.209229
Internal energy at 0 K (Hartree): -388.319514
Internal energy at 298.15 K (Hartree): -388.311364
Enthalpy at 298.15 K (Hartree): -388.31042
Free energy at 298.15 K (Hartree): -388.352192
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -2181.8092599331
Atomization energy at 298.15 K (kcal/mol): -2197.1367947671
Atomization enthalpy at 298.15 K (kcal/mol): -2210.177686805
Atomization free energy at 298.15 K (kcal/mol): -2026.3181773141