Molecule SMILES: CC(N=C(N)CO)C#N
Rotational constants A, B, C (GHz): 2.46044, 0.98195, 0.80958
Dipole moment mu (Debye): 7.0887
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1448.4652
Zero-point vibrational energy (Hartree): 0.145476
Internal energy at 0 K (Hartree): -435.281086
Internal energy at 298.15 K (Hartree): -435.270607
Enthalpy at 298.15 K (Hartree): -435.269662
Free energy at 298.15 K (Hartree): -435.317373
Heat capacity at 298.15 K (cal/mol K): 36.818
Atomization energy at 0 K (kcal/mol): -1712.225449963
Atomization energy at 298.15 K (kcal/mol): -1721.646870089
Atomization enthalpy at 298.15 K (kcal/mol): -1731.722154593
Atomization free energy at 298.15 K (kcal/mol): -1591.502130998