Molecule SMILES: CCC1C2CN1C2C#N
Rotational constants A, B, C (GHz): 2.70487, 1.23999, 0.98865
Dipole moment mu (Debye): 4.3143
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1250.8339
Zero-point vibrational energy (Hartree): 0.160184
Internal energy at 0 K (Hartree): -382.003084
Internal energy at 298.15 K (Hartree): -381.99473
Enthalpy at 298.15 K (Hartree): -381.993786
Free energy at 298.15 K (Hartree): -382.036411
Heat capacity at 298.15 K (cal/mol K): 31.631
Atomization energy at 0 K (kcal/mol): -1823.056717052
Atomization energy at 298.15 K (kcal/mol): -1834.7014015651
Atomization enthalpy at 298.15 K (kcal/mol): -1845.370309583
Atomization free energy at 298.15 K (kcal/mol): -1694.3546211521