Molecule SMILES: O=C1NC23CC12OCC3
Rotational constants A, B, C (GHz): 2.95424, 1.66805, 1.50937
Dipole moment mu (Debye): 4.3365
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 923.0191
Zero-point vibrational energy (Hartree): 0.125857
Internal energy at 0 K (Hartree): -437.857399
Internal energy at 298.15 K (Hartree): -437.850475
Enthalpy at 298.15 K (Hartree): -437.849531
Free energy at 298.15 K (Hartree): -437.888613
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1607.575774033
Atomization energy at 298.15 K (kcal/mol): -1617.4515106751
Atomization enthalpy at 298.15 K (kcal/mol): -1626.341430678
Atomization free energy at 298.15 K (kcal/mol): -1497.400253849