Molecule SMILES: CNC(=N)c1ncco1
Rotational constants A, B, C (GHz): 4.50604, 1.08206, 0.87747
Dipole moment mu (Debye): 2.5573
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1279.3044
Zero-point vibrational energy (Hartree): 0.125703
Internal energy at 0 K (Hartree): -434.105913
Internal energy at 298.15 K (Hartree): -434.097309
Enthalpy at 298.15 K (Hartree): -434.096365
Free energy at 298.15 K (Hartree): -434.140233
Heat capacity at 298.15 K (cal/mol K): 30.133
Atomization energy at 0 K (kcal/mol): -1602.64543582
Atomization energy at 298.15 K (kcal/mol): -1611.466329833
Atomization enthalpy at 298.15 K (kcal/mol): -1620.356249836
Atomization free energy at 298.15 K (kcal/mol): -1494.058768424