Molecule SMILES: CN1C(CO)C2OCC12
Rotational constants A, B, C (GHz): 2.38807, 1.51412, 1.11959
Dipole moment mu (Debye): 2.7895
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1147.7109
Zero-point vibrational energy (Hartree): 0.171058
Internal energy at 0 K (Hartree): -440.222395
Internal energy at 298.15 K (Hartree): -440.213718
Enthalpy at 298.15 K (Hartree): -440.212774
Free energy at 298.15 K (Hartree): -440.25591
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1835.9288091691
Atomization energy at 298.15 K (kcal/mol): -1848.25873351
Atomization enthalpy at 298.15 K (kcal/mol): -1859.5206375331
Atomization free energy at 298.15 K (kcal/mol): -1700.45526365