Molecule SMILES: O=C1CC2NC11CNC21
Rotational constants A, B, C (GHz): 2.41676, 2.16953, 1.57986
Dipole moment mu (Debye): 4.3001
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 890.7401
Zero-point vibrational energy (Hartree): 0.137809
Internal energy at 0 K (Hartree): -417.887271
Internal energy at 298.15 K (Hartree): -417.880529
Enthalpy at 298.15 K (Hartree): -417.879585
Free energy at 298.15 K (Hartree): -417.918064
Heat capacity at 298.15 K (cal/mol K): 27.947
Atomization energy at 0 K (kcal/mol): -1614.049784386
Atomization energy at 298.15 K (kcal/mol): -1624.92828041
Atomization enthalpy at 298.15 K (kcal/mol): -1634.411196418
Atomization free energy at 298.15 K (kcal/mol): -1496.87251878