Molecule SMILES: OC1C2NC1C1NC21
Rotational constants A, B, C (GHz): 4.27853, 2.01546, 1.8705
Dipole moment mu (Debye): 3.7461
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 753.9396
Zero-point vibrational energy (Hartree): 0.134114
Internal energy at 0 K (Hartree): -379.838723
Internal energy at 298.15 K (Hartree): -379.832953
Enthalpy at 298.15 K (Hartree): -379.832009
Free energy at 298.15 K (Hartree): -379.868205
Heat capacity at 298.15 K (cal/mol K): 24.645
Atomization energy at 0 K (kcal/mol): -1487.433528402
Atomization energy at 298.15 K (kcal/mol): -1498.032782921
Atomization enthalpy at 298.15 K (kcal/mol): -1506.923330433
Atomization free energy at 298.15 K (kcal/mol): -1378.560716902