Molecule SMILES: CCC1C2NC2C1C#N
Rotational constants A, B, C (GHz): 2.05639, 1.67448, 1.10801
Dipole moment mu (Debye): 5.2885
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1150.8016
Zero-point vibrational energy (Hartree): 0.159976
Internal energy at 0 K (Hartree): -382.042449
Internal energy at 298.15 K (Hartree): -382.033816
Enthalpy at 298.15 K (Hartree): -382.032872
Free energy at 298.15 K (Hartree): -382.075847
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1847.758608837
Atomization energy at 298.15 K (kcal/mol): -1859.2282183391
Atomization enthalpy at 298.15 K (kcal/mol): -1869.897126357
Atomization free energy at 298.15 K (kcal/mol): -1719.101066076