Molecule SMILES: CC1NCC1(C=O)C#N
Rotational constants A, B, C (GHz): 1.93555, 1.50732, 1.286
Dipole moment mu (Debye): 3.0657
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1100.6498
Zero-point vibrational energy (Hartree): 0.134836
Internal energy at 0 K (Hartree): -418.003568
Internal energy at 298.15 K (Hartree): -417.994494
Enthalpy at 298.15 K (Hartree): -417.99355
Free energy at 298.15 K (Hartree): -418.037716
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -1687.027198559
Atomization energy at 298.15 K (kcal/mol): -1696.442343595
Atomization enthalpy at 298.15 K (kcal/mol): -1705.925259603
Atomization free energy at 298.15 K (kcal/mol): -1571.955225648