Molecule SMILES: O=C1NC2CC3OCC123
Rotational constants A, B, C (GHz): 3.00087, 1.66752, 1.28826
Dipole moment mu (Debye): 3.1014
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 968.1433
Zero-point vibrational energy (Hartree): 0.125783
Internal energy at 0 K (Hartree): -437.856717
Internal energy at 298.15 K (Hartree): -437.849735
Enthalpy at 298.15 K (Hartree): -437.848791
Free energy at 298.15 K (Hartree): -437.888105
Heat capacity at 298.15 K (cal/mol K): 27.319
Atomization energy at 0 K (kcal/mol): -1607.147812895
Atomization energy at 298.15 K (kcal/mol): -1616.987154015
Atomization enthalpy at 298.15 K (kcal/mol): -1625.877074018
Atomization free energy at 298.15 K (kcal/mol): -1497.081479277