Molecule SMILES: CN=C(C#N)NCCO
Rotational constants A, B, C (GHz): 2.89671, 0.85147, 0.67648
Dipole moment mu (Debye): 4.1568
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1633.3291
Zero-point vibrational energy (Hartree): 0.14623
Internal energy at 0 K (Hartree): -435.270719
Internal energy at 298.15 K (Hartree): -435.260327
Enthalpy at 298.15 K (Hartree): -435.259383
Free energy at 298.15 K (Hartree): -435.307017
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -1705.72006416
Atomization energy at 298.15 K (kcal/mol): -1715.1960775691
Atomization enthalpy at 298.15 K (kcal/mol): -1725.271989582
Atomization free energy at 298.15 K (kcal/mol): -1585.003647794