Molecule SMILES: COC1C2CC1(CO)O2
Rotational constants A, B, C (GHz): 3.36756, 1.08374, 0.96201
Dipole moment mu (Debye): 2.6385
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1283.9908
Zero-point vibrational energy (Hartree): 0.157421
Internal energy at 0 K (Hartree): -460.075462
Internal energy at 298.15 K (Hartree): -460.066401
Enthalpy at 298.15 K (Hartree): -460.065457
Free energy at 298.15 K (Hartree): -460.109712
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1755.9979677671
Atomization energy at 298.15 K (kcal/mol): -1767.198375908
Atomization enthalpy at 298.15 K (kcal/mol): -1777.867283926
Atomization free energy at 298.15 K (kcal/mol): -1627.723205496