Molecule SMILES: C1CCC(=O)OCC1
Rotational constants A, B, C (GHz): 2.78855, 2.22676, 1.5227
Dipole moment mu (Debye): 2.8939
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 880.8268
Zero-point vibrational energy (Hartree): 0.15562
Internal energy at 0 K (Hartree): -384.980094
Internal energy at 298.15 K (Hartree): -384.97271
Enthalpy at 298.15 K (Hartree): -384.971766
Free energy at 298.15 K (Hartree): -385.011959
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1736.6775931661
Atomization energy at 298.15 K (kcal/mol): -1748.041781156
Atomization enthalpy at 298.15 K (kcal/mol): -1758.118320678
Atomization free energy at 298.15 K (kcal/mol): -1616.289364007