Molecule SMILES: OC1CC2NC3C2OC13
Rotational constants A, B, C (GHz): 2.66874, 1.95428, 1.75404
Dipole moment mu (Debye): 3.0499
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 867.3366
Zero-point vibrational energy (Hartree): 0.151523
Internal energy at 0 K (Hartree): -439.037597
Internal energy at 298.15 K (Hartree): -439.031288
Enthalpy at 298.15 K (Hartree): -439.030344
Free energy at 298.15 K (Hartree): -439.067889
Heat capacity at 298.15 K (cal/mol K): 27.261
Atomization energy at 0 K (kcal/mol): -1720.309020901
Atomization energy at 298.15 K (kcal/mol): -1732.347781066
Atomization enthalpy at 298.15 K (kcal/mol): -1742.423693079
Atomization free energy at 298.15 K (kcal/mol): -1596.183975647