Molecule SMILES: NC1CC(N)C1(O)C#N
Rotational constants A, B, C (GHz): 1.87698, 1.65656, 1.16216
Dipole moment mu (Debye): 4.753
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1127.3918
Zero-point vibrational energy (Hartree): 0.148651
Internal energy at 0 K (Hartree): -435.257819
Internal energy at 298.15 K (Hartree): -435.248774
Enthalpy at 298.15 K (Hartree): -435.24783
Free energy at 298.15 K (Hartree): -435.29122
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -1697.62519806
Atomization energy at 298.15 K (kcal/mol): -1707.9464660921
Atomization enthalpy at 298.15 K (kcal/mol): -1718.022378105
Atomization free energy at 298.15 K (kcal/mol): -1575.090888121