Molecule SMILES: C(CNC(=N)C#N)CO
Rotational constants A, B, C (GHz): 5.29721, 0.54503, 0.49917
Dipole moment mu (Debye): 3.8247
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 2080.6744
Zero-point vibrational energy (Hartree): 0.146555
Internal energy at 0 K (Hartree): -435.272405
Internal energy at 298.15 K (Hartree): -435.261819
Enthalpy at 298.15 K (Hartree): -435.260875
Free energy at 298.15 K (Hartree): -435.309847
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -1706.778044334
Atomization energy at 298.15 K (kcal/mol): -1716.1323209971
Atomization enthalpy at 298.15 K (kcal/mol): -1726.20823301
Atomization free energy at 298.15 K (kcal/mol): -1586.779498264