Molecule SMILES: CCC1C2CNC12C#N
Rotational constants A, B, C (GHz): 2.12158, 1.44453, 1.04702
Dipole moment mu (Debye): 3.867
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1219.2774
Zero-point vibrational energy (Hartree): 0.160058
Internal energy at 0 K (Hartree): -382.040923
Internal energy at 298.15 K (Hartree): -382.032134
Enthalpy at 298.15 K (Hartree): -382.031189
Free energy at 298.15 K (Hartree): -382.074765
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1846.8010301031
Atomization energy at 298.15 K (kcal/mol): -1858.172748201
Atomization enthalpy at 298.15 K (kcal/mol): -1868.84102871
Atomization free energy at 298.15 K (kcal/mol): -1718.4221013381