Molecule SMILES: COC(=O)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.97, 1.06589, 1.01387
Dipole moment mu (Debye): 2.6441
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1292.5506
Zero-point vibrational energy (Hartree): 0.15762
Internal energy at 0 K (Hartree): -460.185405
Internal energy at 298.15 K (Hartree): -460.175708
Enthalpy at 298.15 K (Hartree): -460.174764
Free energy at 298.15 K (Hartree): -460.220289
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -1824.9881897541
Atomization energy at 298.15 K (kcal/mol): -1835.789502171
Atomization enthalpy at 298.15 K (kcal/mol): -1846.458410189
Atomization free energy at 298.15 K (kcal/mol): -1697.111268189