Molecule SMILES: CCC1NCC1(O)C#N
Rotational constants A, B, C (GHz): 2.60367, 1.11414, 1.01677
Dipole moment mu (Debye): 2.5436
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1285.8198
Zero-point vibrational energy (Hartree): 0.158311
Internal energy at 0 K (Hartree): -419.194853
Internal energy at 298.15 K (Hartree): -419.185232
Enthalpy at 298.15 K (Hartree): -419.184288
Free energy at 298.15 K (Hartree): -419.229429
Heat capacity at 298.15 K (cal/mol K): 35.075
Atomization energy at 0 K (kcal/mol): -1806.7176377101
Atomization energy at 298.15 K (kcal/mol): -1817.566640811
Atomization enthalpy at 298.15 K (kcal/mol): -1828.235548829
Atomization free energy at 298.15 K (kcal/mol): -1678.543276879