Molecule SMILES: OC12CC3OCC1NC23
Rotational constants A, B, C (GHz): 2.80567, 1.86485, 1.63983
Dipole moment mu (Debye): 0.5429
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 890.8772
Zero-point vibrational energy (Hartree): 0.150448
Internal energy at 0 K (Hartree): -439.038412
Internal energy at 298.15 K (Hartree): -439.031725
Enthalpy at 298.15 K (Hartree): -439.03078
Free energy at 298.15 K (Hartree): -439.068932
Heat capacity at 298.15 K (cal/mol K): 28.448
Atomization energy at 0 K (kcal/mol): -1720.8204407361
Atomization energy at 298.15 K (kcal/mol): -1732.622002499
Atomization enthalpy at 298.15 K (kcal/mol): -1742.697287003
Atomization free energy at 298.15 K (kcal/mol): -1596.8384675341