Molecule SMILES: CC1NC1CCC#N
Rotational constants A, B, C (GHz): 5.36626, 0.88418, 0.81809
Dipole moment mu (Debye): 5.1444
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1387.4329
Zero-point vibrational energy (Hartree): 0.153901
Internal energy at 0 K (Hartree): -343.981892
Internal energy at 298.15 K (Hartree): -343.973134
Enthalpy at 298.15 K (Hartree): -343.97219
Free energy at 298.15 K (Hartree): -344.016049
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1713.606597272
Atomization energy at 298.15 K (kcal/mol): -1724.1085878961
Atomization enthalpy at 298.15 K (kcal/mol): -1734.185127418
Atomization free energy at 298.15 K (kcal/mol): -1594.552452247