Molecule SMILES: O=CCC1(CCN1)C#N
Rotational constants A, B, C (GHz): 1.99517, 1.59501, 1.10341
Dipole moment mu (Debye): 4.4945
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1134.0933
Zero-point vibrational energy (Hartree): 0.135437
Internal energy at 0 K (Hartree): -418.000724
Internal energy at 298.15 K (Hartree): -417.99189
Enthalpy at 298.15 K (Hartree): -417.990946
Free energy at 298.15 K (Hartree): -418.034859
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1685.2425629631
Atomization energy at 298.15 K (kcal/mol): -1694.808310159
Atomization enthalpy at 298.15 K (kcal/mol): -1704.291226167
Atomization free energy at 298.15 K (kcal/mol): -1570.1624324351