Molecule SMILES: CCC1(NC1C)C#N
Rotational constants A, B, C (GHz): 2.54092, 1.75954, 1.25158
Dipole moment mu (Debye): 3.1218
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1039.5861
Zero-point vibrational energy (Hartree): 0.153084
Internal energy at 0 K (Hartree): -343.985388
Internal energy at 298.15 K (Hartree): -343.976451
Enthalpy at 298.15 K (Hartree): -343.975507
Free energy at 298.15 K (Hartree): -344.018851
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1715.800368736
Atomization energy at 298.15 K (kcal/mol): -1726.190035249
Atomization enthalpy at 298.15 K (kcal/mol): -1736.266574771
Atomization free energy at 298.15 K (kcal/mol): -1596.310732465