Molecule SMILES: CCC1OCC11CCC1
Rotational constants A, B, C (GHz): 3.07895, 1.08819, 0.94704
Dipole moment mu (Debye): 1.7449
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1374.773
Zero-point vibrational energy (Hartree): 0.205619
Internal energy at 0 K (Hartree): -388.268288
Internal energy at 298.15 K (Hartree): -388.258917
Enthalpy at 298.15 K (Hartree): -388.257973
Free energy at 298.15 K (Hartree): -388.302947
Heat capacity at 298.15 K (cal/mol K): 35.129
Atomization energy at 0 K (kcal/mol): -2149.664483899
Atomization energy at 298.15 K (kcal/mol): -2164.225830244
Atomization enthalpy at 298.15 K (kcal/mol): -2177.266722282
Atomization free energy at 298.15 K (kcal/mol): -1995.416496609