Molecule SMILES: CCC1NC(C#N)C1C
Rotational constants A, B, C (GHz): 3.17662, 0.97803, 0.86247
Dipole moment mu (Debye): 4.6021
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1424.8483
Zero-point vibrational energy (Hartree): 0.182568
Internal energy at 0 K (Hartree): -383.271688
Internal energy at 298.15 K (Hartree): -383.261958
Enthalpy at 298.15 K (Hartree): -383.261013
Free energy at 298.15 K (Hartree): -383.306497
Heat capacity at 298.15 K (cal/mol K): 35.734
Atomization energy at 0 K (kcal/mol): -1991.265524574
Atomization energy at 298.15 K (kcal/mol): -2003.8238621911
Atomization enthalpy at 298.15 K (kcal/mol): -2015.67813471
Atomization free energy at 298.15 K (kcal/mol): -1850.12243524