Molecule SMILES: CC1CC(O)C1CCO
Rotational constants A, B, C (GHz): 2.13871, 1.0937, 0.80645
Dipole moment mu (Debye): 0.5944
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1494.7249
Zero-point vibrational energy (Hartree): 0.204764
Internal energy at 0 K (Hartree): -425.41065
Internal energy at 298.15 K (Hartree): -425.400314
Enthalpy at 298.15 K (Hartree): -425.399369
Free energy at 298.15 K (Hartree): -425.44598
Heat capacity at 298.15 K (cal/mol K): 38.534
Atomization energy at 0 K (kcal/mol): -2102.322067394
Atomization energy at 298.15 K (kcal/mol): -2116.277240045
Atomization enthalpy at 298.15 K (kcal/mol): -2129.317504574
Atomization free energy at 298.15 K (kcal/mol): -1948.239114971