Molecule SMILES: CCC1NC2CC12C#N
Rotational constants A, B, C (GHz): 2.66327, 1.19851, 0.96255
Dipole moment mu (Debye): 3.5697
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1281.3749
Zero-point vibrational energy (Hartree): 0.159843
Internal energy at 0 K (Hartree): -382.046171
Internal energy at 298.15 K (Hartree): -382.037415
Enthalpy at 298.15 K (Hartree): -382.036471
Free energy at 298.15 K (Hartree): -382.079773
Heat capacity at 298.15 K (cal/mol K): 32.927
Atomization energy at 0 K (kcal/mol): -1850.094197335
Atomization energy at 298.15 K (kcal/mol): -1861.4866232301
Atomization enthalpy at 298.15 K (kcal/mol): -1872.155531248
Atomization free energy at 298.15 K (kcal/mol): -1721.56466641