Molecule SMILES: CCC1CCOCO1
Rotational constants A, B, C (GHz): 4.29887, 1.38987, 1.1267
Dipole moment mu (Debye): 1.7359
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3497
Electronic spatial extent r2 (Bohr^2): 1100.0305
Zero-point vibrational energy (Hartree): 0.178415
Internal energy at 0 K (Hartree): -386.152934
Internal energy at 298.15 K (Hartree): -386.144961
Enthalpy at 298.15 K (Hartree): -386.144016
Free energy at 298.15 K (Hartree): -386.185262
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1844.7936288121
Atomization energy at 298.15 K (kcal/mol): -1857.5653194891
Atomization enthalpy at 298.15 K (kcal/mol): -1868.827223512
Atomization free energy at 298.15 K (kcal/mol): -1711.3249745481