Molecule SMILES: NC1CC(O)C1(N)C#N
Rotational constants A, B, C (GHz): 1.84065, 1.63436, 1.15342
Dipole moment mu (Debye): 3.5724
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1132.8822
Zero-point vibrational energy (Hartree): 0.148513
Internal energy at 0 K (Hartree): -435.255726
Internal energy at 298.15 K (Hartree): -435.246439
Enthalpy at 298.15 K (Hartree): -435.245495
Free energy at 298.15 K (Hartree): -435.289443
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -1696.311821723
Atomization energy at 298.15 K (kcal/mol): -1706.481232577
Atomization enthalpy at 298.15 K (kcal/mol): -1716.55714459
Atomization free energy at 298.15 K (kcal/mol): -1573.975804628