Molecule SMILES: C1NC2=NCC3OC1C23
Rotational constants A, B, C (GHz): 2.94098, 2.17382, 1.54902
Dipole moment mu (Debye): 3.6162
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 864.1646
Zero-point vibrational energy (Hartree): 0.139886
Internal energy at 0 K (Hartree): -417.971608
Internal energy at 298.15 K (Hartree): -417.965424
Enthalpy at 298.15 K (Hartree): -417.96448
Free energy at 298.15 K (Hartree): -418.001945
Heat capacity at 298.15 K (cal/mol K): 25.79
Atomization energy at 0 K (kcal/mol): -1666.972010919
Atomization energy at 298.15 K (kcal/mol): -1678.200656965
Atomization enthalpy at 298.15 K (kcal/mol): -1687.683572973
Atomization free energy at 298.15 K (kcal/mol): -1549.508601209