Molecule SMILES: CC1=NCC(C)(O1)C#N
Rotational constants A, B, C (GHz): 2.87178, 1.22085, 1.15936
Dipole moment mu (Debye): 3.355
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1157.0578
Zero-point vibrational energy (Hartree): 0.135031
Internal energy at 0 K (Hartree): -418.051269
Internal energy at 298.15 K (Hartree): -418.042333
Enthalpy at 298.15 K (Hartree): -418.041389
Free energy at 298.15 K (Hartree): -418.085279
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1716.960005368
Atomization energy at 298.15 K (kcal/mol): -1726.461746646
Atomization enthalpy at 298.15 K (kcal/mol): -1735.944662654
Atomization free energy at 298.15 K (kcal/mol): -1601.801436215