Molecule SMILES: NC1(CCC1CO)C#N
Rotational constants A, B, C (GHz): 2.71893, 1.08009, 1.03158
Dipole moment mu (Debye): 3.9231
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1259.1521
Zero-point vibrational energy (Hartree): 0.159177
Internal energy at 0 K (Hartree): -419.195933
Internal energy at 298.15 K (Hartree): -419.186316
Enthalpy at 298.15 K (Hartree): -419.185372
Free energy at 298.15 K (Hartree): -419.230425
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -1807.3953474301
Atomization energy at 298.15 K (kcal/mol): -1818.246860567
Atomization enthalpy at 298.15 K (kcal/mol): -1828.915768585
Atomization free energy at 298.15 K (kcal/mol): -1679.1682758431