Molecule SMILES: CCC1NC1CC#N
Rotational constants A, B, C (GHz): 6.27068, 0.89996, 0.85862
Dipole moment mu (Debye): 4.6483
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1353.9066
Zero-point vibrational energy (Hartree): 0.15381
Internal energy at 0 K (Hartree): -343.980117
Internal energy at 298.15 K (Hartree): -343.971348
Enthalpy at 298.15 K (Hartree): -343.970403
Free energy at 298.15 K (Hartree): -344.014324
Heat capacity at 298.15 K (cal/mol K): 31.026
Atomization energy at 0 K (kcal/mol): -1712.492768797
Atomization energy at 298.15 K (kcal/mol): -1722.987856822
Atomization enthalpy at 298.15 K (kcal/mol): -1733.063768835
Atomization free energy at 298.15 K (kcal/mol): -1593.469999222