Molecule SMILES: O=C1CC(O1)C1CCO1
Rotational constants A, B, C (GHz): 3.5071, 1.17809, 1.12468
Dipole moment mu (Debye): 4.2801
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1133.515
Zero-point vibrational energy (Hartree): 0.136341
Internal energy at 0 K (Hartree): -458.970829
Internal energy at 298.15 K (Hartree): -458.962949
Enthalpy at 298.15 K (Hartree): -458.962004
Free energy at 298.15 K (Hartree): -459.004283
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1690.6824384841
Atomization energy at 298.15 K (kcal/mol): -1700.846829266
Atomization enthalpy at 298.15 K (kcal/mol): -1710.329117765
Atomization free energy at 298.15 K (kcal/mol): -1575.279140821