Molecule SMILES: C1OC=NC2C3NC2C13
Rotational constants A, B, C (GHz): 3.35239, 1.72553, 1.32716
Dipole moment mu (Debye): 3.0226
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 947.6282
Zero-point vibrational energy (Hartree): 0.139663
Internal energy at 0 K (Hartree): -417.930627
Internal energy at 298.15 K (Hartree): -417.923998
Enthalpy at 298.15 K (Hartree): -417.923054
Free energy at 298.15 K (Hartree): -417.962071
Heat capacity at 298.15 K (cal/mol K): 26.203
Atomization energy at 0 K (kcal/mol): -1641.2560645901
Atomization energy at 298.15 K (kcal/mol): -1652.205469131
Atomization enthalpy at 298.15 K (kcal/mol): -1661.688385139
Atomization free energy at 298.15 K (kcal/mol): -1524.487307343