Molecule SMILES: CC12CCCC1OCC2
Rotational constants A, B, C (GHz): 2.03659, 1.89701, 1.43253
Dipole moment mu (Debye): 1.4968
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1070.4351
Zero-point vibrational energy (Hartree): 0.20856
Internal energy at 0 K (Hartree): -388.322459
Internal energy at 298.15 K (Hartree): -388.314193
Enthalpy at 298.15 K (Hartree): -388.313248
Free energy at 298.15 K (Hartree): -388.355063
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -2183.657273938
Atomization energy at 298.15 K (kcal/mol): -2198.9120177281
Atomization enthalpy at 298.15 K (kcal/mol): -2211.952282257
Atomization free energy at 298.15 K (kcal/mol): -2028.119755653