Molecule SMILES: O=C1CCC(C1)C1CO1
Rotational constants A, B, C (GHz): 3.59098, 1.03891, 0.89168
Dipole moment mu (Debye): 3.2997
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1309.5186
Zero-point vibrational energy (Hartree): 0.159429
Internal energy at 0 K (Hartree): -423.038717
Internal energy at 298.15 K (Hartree): -423.030472
Enthalpy at 298.15 K (Hartree): -423.029528
Free energy at 298.15 K (Hartree): -423.072205
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1869.6160023251
Atomization energy at 298.15 K (kcal/mol): -1881.3290853191
Atomization enthalpy at 298.15 K (kcal/mol): -1891.997993337
Atomization free energy at 298.15 K (kcal/mol): -1741.119101868