Molecule SMILES: CC1CN1CC(=O)C#N
Rotational constants A, B, C (GHz): 3.10903, 0.95698, 0.82889
Dipole moment mu (Debye): 4.9833
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1402.6017
Zero-point vibrational energy (Hartree): 0.133735
Internal energy at 0 K (Hartree): -417.990282
Internal energy at 298.15 K (Hartree): -417.980846
Enthalpy at 298.15 K (Hartree): -417.979902
Free energy at 298.15 K (Hartree): -418.025999
Heat capacity at 298.15 K (cal/mol K): 32.854
Atomization energy at 0 K (kcal/mol): -1678.690113985
Atomization energy at 298.15 K (kcal/mol): -1687.878100763
Atomization enthalpy at 298.15 K (kcal/mol): -1697.361016771
Atomization free energy at 298.15 K (kcal/mol): -1564.602702695