Molecule SMILES: O=CC1OC11CCC1
Rotational constants A, B, C (GHz): 4.25385, 1.34338, 1.22395
Dipole moment mu (Debye): 2.94
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1015.0946
Zero-point vibrational energy (Hartree): 0.128997
Internal energy at 0 K (Hartree): -383.717477
Internal energy at 298.15 K (Hartree): -383.709929
Enthalpy at 298.15 K (Hartree): -383.708984
Free energy at 298.15 K (Hartree): -383.749807
Heat capacity at 298.15 K (cal/mol K): 27.598
Atomization energy at 0 K (kcal/mol): -1572.225682027
Atomization energy at 298.15 K (kcal/mol): -1581.709853053
Atomization enthalpy at 298.15 K (kcal/mol): -1590.599773056
Atomization free energy at 298.15 K (kcal/mol): -1465.500206325