Molecule SMILES: CC1OC=NCC1C#N
Rotational constants A, B, C (GHz): 2.09179, 1.78774, 1.28486
Dipole moment mu (Debye): 4.2881
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1039.0185
Zero-point vibrational energy (Hartree): 0.137288
Internal energy at 0 K (Hartree): -418.039654
Internal energy at 298.15 K (Hartree): -418.03145
Enthalpy at 298.15 K (Hartree): -418.030506
Free energy at 298.15 K (Hartree): -418.072539
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1709.671488333
Atomization energy at 298.15 K (kcal/mol): -1719.6325661991
Atomization enthalpy at 298.15 K (kcal/mol): -1729.115482207
Atomization free energy at 298.15 K (kcal/mol): -1593.8069715551