Molecule SMILES: COC1C(O)C11CCC1
Rotational constants A, B, C (GHz): 2.28786, 1.32521, 1.07108
Dipole moment mu (Debye): 2.3647
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1246.3918
Zero-point vibrational energy (Hartree): 0.18109
Internal energy at 0 K (Hartree): -424.177914
Internal energy at 298.15 K (Hartree): -424.168309
Enthalpy at 298.15 K (Hartree): -424.167365
Free energy at 298.15 K (Hartree): -424.212609
Heat capacity at 298.15 K (cal/mol K): 35.334
Atomization energy at 0 K (kcal/mol): -1956.620752684
Atomization energy at 298.15 K (kcal/mol): -1969.2575289261
Atomization enthalpy at 298.15 K (kcal/mol): -1981.112428954
Atomization free energy at 298.15 K (kcal/mol): -1815.510293818