Molecule SMILES: CCC1C(C#N)N1C
Rotational constants A, B, C (GHz): 2.42904, 1.82983, 1.31762
Dipole moment mu (Debye): 3.0783
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1012.4336
Zero-point vibrational energy (Hartree): 0.152975
Internal energy at 0 K (Hartree): -343.971363
Internal energy at 298.15 K (Hartree): -343.962502
Enthalpy at 298.15 K (Hartree): -343.961558
Free energy at 298.15 K (Hartree): -344.004894
Heat capacity at 298.15 K (cal/mol K): 31.614
Atomization energy at 0 K (kcal/mol): -1706.999555011
Atomization energy at 298.15 K (kcal/mol): -1717.436912208
Atomization enthalpy at 298.15 K (kcal/mol): -1727.51345173
Atomization free energy at 298.15 K (kcal/mol): -1587.552589352