Molecule SMILES: C1NC2C3OC12C1NC31
Rotational constants A, B, C (GHz): 3.59938, 1.73982, 1.62741
Dipole moment mu (Debye): 2.4996
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 873.4445
Zero-point vibrational energy (Hartree): 0.138839
Internal energy at 0 K (Hartree): -417.870414
Internal energy at 298.15 K (Hartree): -417.86435
Enthalpy at 298.15 K (Hartree): -417.863406
Free energy at 298.15 K (Hartree): -417.900393
Heat capacity at 298.15 K (cal/mol K): 26.482
Atomization energy at 0 K (kcal/mol): -1603.471865173
Atomization energy at 298.15 K (kcal/mol): -1614.775812299
Atomization enthalpy at 298.15 K (kcal/mol): -1624.258728307
Atomization free energy at 298.15 K (kcal/mol): -1485.783807241