Molecule SMILES: CCC1(NCC1=O)C#N
Rotational constants A, B, C (GHz): 2.07804, 1.41258, 1.22845
Dipole moment mu (Debye): 3.3277
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1135.3208
Zero-point vibrational energy (Hartree): 0.134635
Internal energy at 0 K (Hartree): -418.014787
Internal energy at 298.15 K (Hartree): -418.005602
Enthalpy at 298.15 K (Hartree): -418.004657
Free energy at 298.15 K (Hartree): -418.049066
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1694.0672220301
Atomization energy at 298.15 K (kcal/mol): -1703.4127135671
Atomization enthalpy at 298.15 K (kcal/mol): -1712.895002066
Atomization free energy at 298.15 K (kcal/mol): -1579.077452798