Molecule SMILES: CN1C2CC2(C#N)C1=O
Rotational constants A, B, C (GHz): 3.2485, 1.31052, 1.05851
Dipole moment mu (Debye): 6.1191
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1117.4283
Zero-point vibrational energy (Hartree): 0.112471
Internal energy at 0 K (Hartree): -416.811289
Internal energy at 298.15 K (Hartree): -416.803064
Enthalpy at 298.15 K (Hartree): -416.802119
Free energy at 298.15 K (Hartree): -416.844318
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1566.713015462
Atomization energy at 298.15 K (kcal/mol): -1574.8838101511
Atomization enthalpy at 298.15 K (kcal/mol): -1583.18010664
Atomization free energy at 298.15 K (kcal/mol): -1464.309821752