Molecule SMILES: CC1OC(CO)C11CN1
Rotational constants A, B, C (GHz): 2.29915, 1.32892, 1.0176
Dipole moment mu (Debye): 3.371
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1243.3794
Zero-point vibrational energy (Hartree): 0.170104
Internal energy at 0 K (Hartree): -440.235097
Internal energy at 298.15 K (Hartree): -440.225842
Enthalpy at 298.15 K (Hartree): -440.224898
Free energy at 298.15 K (Hartree): -440.269455
Heat capacity at 298.15 K (cal/mol K): 34.42
Atomization energy at 0 K (kcal/mol): -1843.8994284871
Atomization energy at 298.15 K (kcal/mol): -1855.8666526261
Atomization enthalpy at 298.15 K (kcal/mol): -1867.128556649
Atomization free energy at 298.15 K (kcal/mol): -1708.9548730551