Molecule SMILES: CNc1cnoc1NC
Rotational constants A, B, C (GHz): 2.35801, 1.36544, 0.91737
Dipole moment mu (Debye): 3.7045
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1291.3402
Zero-point vibrational energy (Hartree): 0.14799
Internal energy at 0 K (Hartree): -435.242126
Internal energy at 298.15 K (Hartree): -435.232767
Enthalpy at 298.15 K (Hartree): -435.231823
Free energy at 298.15 K (Hartree): -435.277081
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1687.777699323
Atomization energy at 298.15 K (kcal/mol): -1697.9019295291
Atomization enthalpy at 298.15 K (kcal/mol): -1707.977841542
Atomization free energy at 298.15 K (kcal/mol): -1566.21853837