Molecule SMILES: NC1C(OC1=N)C1CN1
Rotational constants A, B, C (GHz): 2.98308, 1.19784, 0.97792
Dipole moment mu (Debye): 1.6506
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1233.722
Zero-point vibrational energy (Hartree): 0.149001
Internal energy at 0 K (Hartree): -435.225643
Internal energy at 298.15 K (Hartree): -435.216992
Enthalpy at 298.15 K (Hartree): -435.216048
Free energy at 298.15 K (Hartree): -435.259473
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1677.434468476
Atomization energy at 298.15 K (kcal/mol): -1688.002975054
Atomization enthalpy at 298.15 K (kcal/mol): -1698.078887067
Atomization free energy at 298.15 K (kcal/mol): -1555.169359898