Molecule SMILES: CC(NCC(N)=O)C#N
Rotational constants A, B, C (GHz): 4.06037, 0.79477, 0.7654
Dipole moment mu (Debye): 7.1263
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1499.7627
Zero-point vibrational energy (Hartree): 0.146495
Internal energy at 0 K (Hartree): -435.301949
Internal energy at 298.15 K (Hartree): -435.291668
Enthalpy at 298.15 K (Hartree): -435.290724
Free energy at 298.15 K (Hartree): -435.338374
Heat capacity at 298.15 K (cal/mol K): 36.046
Atomization energy at 0 K (kcal/mol): -1725.31717023
Atomization energy at 298.15 K (kcal/mol): -1734.862837138
Atomization enthalpy at 298.15 K (kcal/mol): -1744.938749151
Atomization free energy at 298.15 K (kcal/mol): -1604.680447507