Molecule SMILES: COC1CC(=O)C(C)O1
Rotational constants A, B, C (GHz): 2.65023, 1.33488, 1.10536
Dipole moment mu (Debye): 2.3608
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1171.9661
Zero-point vibrational energy (Hartree): 0.157651
Internal energy at 0 K (Hartree): -460.189622
Internal energy at 298.15 K (Hartree): -460.18042
Enthalpy at 298.15 K (Hartree): -460.179476
Free energy at 298.15 K (Hartree): -460.224006
Heat capacity at 298.15 K (cal/mol K): 33.426
Atomization energy at 0 K (kcal/mol): -1827.6343952071
Atomization energy at 298.15 K (kcal/mol): -1838.7463245791
Atomization enthalpy at 298.15 K (kcal/mol): -1849.4152325971
Atomization free energy at 298.15 K (kcal/mol): -1699.443719142