Molecule SMILES: CN1CC2OC(CO)C12
Rotational constants A, B, C (GHz): 2.99472, 1.20821, 1.01357
Dipole moment mu (Debye): 3.2475
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1240.9888
Zero-point vibrational energy (Hartree): 0.170648
Internal energy at 0 K (Hartree): -440.223865
Internal energy at 298.15 K (Hartree): -440.215075
Enthalpy at 298.15 K (Hartree): -440.214131
Free energy at 298.15 K (Hartree): -440.257544
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1836.851247399
Atomization energy at 298.15 K (kcal/mol): -1849.110263223
Atomization enthalpy at 298.15 K (kcal/mol): -1860.372167246
Atomization free energy at 298.15 K (kcal/mol): -1701.480613356