Molecule SMILES: CCC1C2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.38364, 1.34354, 1.04233
Dipole moment mu (Debye): 4.7371
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1217.7085
Zero-point vibrational energy (Hartree): 0.159988
Internal energy at 0 K (Hartree): -382.0339
Internal energy at 298.15 K (Hartree): -382.02522
Enthalpy at 298.15 K (Hartree): -382.024276
Free energy at 298.15 K (Hartree): -382.067643
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1842.3940343961
Atomization energy at 298.15 K (kcal/mol): -1853.8341509751
Atomization enthalpy at 298.15 K (kcal/mol): -1864.503058993
Atomization free energy at 298.15 K (kcal/mol): -1713.95298224