Molecule SMILES: CNC(C)C1=NON=N1
Rotational constants A, B, C (GHz): 3.64738, 1.03407, 0.89045
Dipole moment mu (Debye): 3.5346
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1316.0466
Zero-point vibrational energy (Hartree): 0.134802
Internal energy at 0 K (Hartree): -451.259581
Internal energy at 298.15 K (Hartree): -451.250642
Enthalpy at 298.15 K (Hartree): -451.249698
Free energy at 298.15 K (Hartree): -451.294381
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1550.126697574
Atomization energy at 298.15 K (kcal/mol): -1559.6253013071
Atomization enthalpy at 298.15 K (kcal/mol): -1569.108217315
Atomization free energy at 298.15 K (kcal/mol): -1434.847646693