Molecule SMILES: O=C1CCC(O1)C1CO1
Rotational constants A, B, C (GHz): 2.77618, 1.45935, 1.23302
Dipole moment mu (Debye): 4.344
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1052.8188
Zero-point vibrational energy (Hartree): 0.136762
Internal energy at 0 K (Hartree): -458.988414
Internal energy at 298.15 K (Hartree): -458.980673
Enthalpy at 298.15 K (Hartree): -458.979729
Free energy at 298.15 K (Hartree): -459.02129
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1701.7171842491
Atomization energy at 298.15 K (kcal/mol): -1711.968798782
Atomization enthalpy at 298.15 K (kcal/mol): -1721.45171479
Atomization free energy at 298.15 K (kcal/mol): -1585.9511863841