Molecule SMILES: NC1=NC(CC#N)CO1
Rotational constants A, B, C (GHz): 3.61687, 1.00399, 0.82888
Dipole moment mu (Debye): 5.5264
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1326.5936
Zero-point vibrational energy (Hartree): 0.125952
Internal energy at 0 K (Hartree): -434.106477
Internal energy at 298.15 K (Hartree): -434.098002
Enthalpy at 298.15 K (Hartree): -434.097058
Free energy at 298.15 K (Hartree): -434.140797
Heat capacity at 298.15 K (cal/mol K): 30.507
Atomization energy at 0 K (kcal/mol): -1602.999350896
Atomization energy at 298.15 K (kcal/mol): -1611.90119357
Atomization enthalpy at 298.15 K (kcal/mol): -1620.791113573
Atomization free energy at 298.15 K (kcal/mol): -1494.4126835