Molecule SMILES: OC1C2C3CCC1(O)C23
Rotational constants A, B, C (GHz): 2.13959, 1.90657, 1.67756
Dipole moment mu (Debye): 1.3741
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 946.8535
Zero-point vibrational energy (Hartree): 0.160527
Internal energy at 0 K (Hartree): -423.006157
Internal energy at 298.15 K (Hartree): -422.998477
Enthalpy at 298.15 K (Hartree): -422.997533
Free energy at 298.15 K (Hartree): -423.037642
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1849.184309285
Atomization energy at 298.15 K (kcal/mol): -1861.251934864
Atomization enthalpy at 298.15 K (kcal/mol): -1871.920842882
Atomization free energy at 298.15 K (kcal/mol): -1719.4305083011