Molecule SMILES: COC12C3CC(C13)C2O
Rotational constants A, B, C (GHz): 2.60731, 1.64935, 1.30968
Dipole moment mu (Debye): 1.2561
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1039.4333
Zero-point vibrational energy (Hartree): 0.158758
Internal energy at 0 K (Hartree): -422.958136
Internal energy at 298.15 K (Hartree): -422.949799
Enthalpy at 298.15 K (Hartree): -422.948855
Free energy at 298.15 K (Hartree): -422.990894
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1819.0506995961
Atomization energy at 298.15 K (kcal/mol): -1830.7060517621
Atomization enthalpy at 298.15 K (kcal/mol): -1841.37495978
Atomization free energy at 298.15 K (kcal/mol): -1690.0957175691