Molecule SMILES: CNC=Nc1ncco1
Rotational constants A, B, C (GHz): 6.23595, 0.83681, 0.74121
Dipole moment mu (Debye): 3.174
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1483.3426
Zero-point vibrational energy (Hartree): 0.125394
Internal energy at 0 K (Hartree): -434.107541
Internal energy at 298.15 K (Hartree): -434.098824
Enthalpy at 298.15 K (Hartree): -434.09788
Free energy at 298.15 K (Hartree): -434.142714
Heat capacity at 298.15 K (cal/mol K): 29.902
Atomization energy at 0 K (kcal/mol): -1603.667020472
Atomization energy at 298.15 K (kcal/mol): -1612.417005968
Atomization enthalpy at 298.15 K (kcal/mol): -1621.306925971
Atomization free energy at 298.15 K (kcal/mol): -1495.615618253