Molecule SMILES: OC1C2CC1(O)C21CO1
Rotational constants A, B, C (GHz): 2.88529, 1.44862, 1.28697
Dipole moment mu (Debye): 3.1399
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1028.4984
Zero-point vibrational energy (Hartree): 0.134644
Internal energy at 0 K (Hartree): -458.8751
Internal energy at 298.15 K (Hartree): -458.867023
Enthalpy at 298.15 K (Hartree): -458.866079
Free energy at 298.15 K (Hartree): -458.907175
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1630.6116294231
Atomization energy at 298.15 K (kcal/mol): -1640.652400932
Atomization enthalpy at 298.15 K (kcal/mol): -1650.13531694
Atomization free energy at 298.15 K (kcal/mol): -1514.342996849