Molecule SMILES: CC1(O)C2NC3C2OC13
Rotational constants A, B, C (GHz): 2.65867, 2.0672, 1.56475
Dipole moment mu (Debye): 2.4957
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 896.1888
Zero-point vibrational energy (Hartree): 0.149016
Internal energy at 0 K (Hartree): -439.020639
Internal energy at 298.15 K (Hartree): -439.013678
Enthalpy at 298.15 K (Hartree): -439.012734
Free energy at 298.15 K (Hartree): -439.051452
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1709.6677232791
Atomization energy at 298.15 K (kcal/mol): -1721.297347576
Atomization enthalpy at 298.15 K (kcal/mol): -1731.373259589
Atomization free energy at 298.15 K (kcal/mol): -1585.869610214