Molecule SMILES: C1NC11C2NC1C1OC21
Rotational constants A, B, C (GHz): 3.02569, 1.89387, 1.53017
Dipole moment mu (Debye): 2.2132
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 893.1932
Zero-point vibrational energy (Hartree): 0.138272
Internal energy at 0 K (Hartree): -417.896465
Internal energy at 298.15 K (Hartree): -417.890014
Enthalpy at 298.15 K (Hartree): -417.88907
Free energy at 298.15 K (Hartree): -417.926962
Heat capacity at 298.15 K (cal/mol K): 27.103
Atomization energy at 0 K (kcal/mol): -1619.819102132
Atomization energy at 298.15 K (kcal/mol): -1630.880203275
Atomization enthalpy at 298.15 K (kcal/mol): -1640.363119283
Atomization free energy at 298.15 K (kcal/mol): -1502.456093862