Molecule SMILES: CC1CC1OC1CCC1
Rotational constants A, B, C (GHz): 3.80935, 0.86142, 0.80765
Dipole moment mu (Debye): 0.8953
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1555.2236
Zero-point vibrational energy (Hartree): 0.205132
Internal energy at 0 K (Hartree): -388.260714
Internal energy at 298.15 K (Hartree): -388.251192
Enthalpy at 298.15 K (Hartree): -388.250248
Free energy at 298.15 K (Hartree): -388.295995
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -2144.9117307331
Atomization energy at 298.15 K (kcal/mol): -2159.3783232191
Atomization enthalpy at 298.15 K (kcal/mol): -2172.419215257
Atomization free energy at 298.15 K (kcal/mol): -1991.054054041