Molecule SMILES: C1C2OC=NC1C1NC21
Rotational constants A, B, C (GHz): 3.15836, 1.93014, 1.66376
Dipole moment mu (Debye): 1.8989
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 850.736
Zero-point vibrational energy (Hartree): 0.141063
Internal energy at 0 K (Hartree): -417.997472
Internal energy at 298.15 K (Hartree): -417.991473
Enthalpy at 298.15 K (Hartree): -417.990529
Free energy at 298.15 K (Hartree): -418.027483
Heat capacity at 298.15 K (cal/mol K): 25.612
Atomization energy at 0 K (kcal/mol): -1683.2019036951
Atomization energy at 298.15 K (kcal/mol): -1694.5466389061
Atomization enthalpy at 298.15 K (kcal/mol): -1704.029554914
Atomization free energy at 298.15 K (kcal/mol): -1565.533926051