Molecule SMILES: ON=C1C2NC1C1NC21
Rotational constants A, B, C (GHz): 3.0849, 1.53003, 1.33928
Dipole moment mu (Debye): 3.131
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 979.2499
Zero-point vibrational energy (Hartree): 0.126063
Internal energy at 0 K (Hartree): -433.931244
Internal energy at 298.15 K (Hartree): -433.92429
Enthalpy at 298.15 K (Hartree): -433.923346
Free energy at 298.15 K (Hartree): -433.962508
Heat capacity at 298.15 K (cal/mol K): 28.111
Atomization energy at 0 K (kcal/mol): -1493.039066299
Atomization energy at 298.15 K (kcal/mol): -1502.895350162
Atomization enthalpy at 298.15 K (kcal/mol): -1511.785270165
Atomization free energy at 298.15 K (kcal/mol): -1382.534731399