Molecule SMILES: CC(NC1CC1)C#N
Rotational constants A, B, C (GHz): 4.83458, 1.09112, 0.94699
Dipole moment mu (Debye): 4.4142
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1222.8012
Zero-point vibrational energy (Hartree): 0.153278
Internal energy at 0 K (Hartree): -343.96965
Internal energy at 298.15 K (Hartree): -343.96092
Enthalpy at 298.15 K (Hartree): -343.959976
Free energy at 298.15 K (Hartree): -344.003455
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1705.924632094
Atomization energy at 298.15 K (kcal/mol): -1716.44419297
Atomization enthalpy at 298.15 K (kcal/mol): -1726.520732492
Atomization free energy at 298.15 K (kcal/mol): -1586.649603901