Molecule SMILES: N=C1OCC23CCC12N3
Rotational constants A, B, C (GHz): 2.87255, 1.79513, 1.40956
Dipole moment mu (Debye): 2.9633
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 947.5363
Zero-point vibrational energy (Hartree): 0.138736
Internal energy at 0 K (Hartree): -417.964622
Internal energy at 298.15 K (Hartree): -417.957658
Enthalpy at 298.15 K (Hartree): -417.956713
Free energy at 298.15 K (Hartree): -417.995805
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1662.5882330451
Atomization energy at 298.15 K (kcal/mol): -1673.327422071
Atomization enthalpy at 298.15 K (kcal/mol): -1682.80971057
Atomization free energy at 298.15 K (kcal/mol): -1545.655695949