Molecule SMILES: CC(C#N)C1=NCCO1
Rotational constants A, B, C (GHz): 2.9961, 1.21189, 0.95538
Dipole moment mu (Debye): 3.9944
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1239.8949
Zero-point vibrational energy (Hartree): 0.136651
Internal energy at 0 K (Hartree): -418.042322
Internal energy at 298.15 K (Hartree): -418.033503
Enthalpy at 298.15 K (Hartree): -418.032559
Free energy at 298.15 K (Hartree): -418.077016
Heat capacity at 298.15 K (cal/mol K): 30.799
Atomization energy at 0 K (kcal/mol): -1711.345682345
Atomization energy at 298.15 K (kcal/mol): -1720.920842176
Atomization enthalpy at 298.15 K (kcal/mol): -1730.403758184
Atomization free energy at 298.15 K (kcal/mol): -1596.616329348