Molecule SMILES: C1CN1CC(=O)CC#N
Rotational constants A, B, C (GHz): 2.08883, 1.42372, 0.95719
Dipole moment mu (Debye): 3.6934
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1227.5886
Zero-point vibrational energy (Hartree): 0.13441
Internal energy at 0 K (Hartree): -417.998152
Internal energy at 298.15 K (Hartree): -417.989017
Enthalpy at 298.15 K (Hartree): -417.988072
Free energy at 298.15 K (Hartree): -418.033421
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1683.628609815
Atomization energy at 298.15 K (kcal/mol): -1693.005476802
Atomization enthalpy at 298.15 K (kcal/mol): -1702.487765301
Atomization free energy at 298.15 K (kcal/mol): -1569.260074493