Molecule SMILES: NC(=NCC1CO1)C#N
Rotational constants A, B, C (GHz): 4.72257, 0.8683, 0.7897
Dipole moment mu (Debye): 5.3612
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1400.454
Zero-point vibrational energy (Hartree): 0.1242
Internal energy at 0 K (Hartree): -434.051513
Internal energy at 298.15 K (Hartree): -434.042752
Enthalpy at 298.15 K (Hartree): -434.041808
Free energy at 298.15 K (Hartree): -434.085357
Heat capacity at 298.15 K (cal/mol K): 31.738
Atomization energy at 0 K (kcal/mol): -1568.50894622
Atomization energy at 298.15 K (kcal/mol): -1577.23132132
Atomization enthalpy at 298.15 K (kcal/mol): -1586.121241323
Atomization free energy at 298.15 K (kcal/mol): -1459.62358454