Molecule SMILES: NC(C#N)C1CC1CO
Rotational constants A, B, C (GHz): 2.47135, 1.02166, 0.79992
Dipole moment mu (Debye): 1.8311
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1436.649
Zero-point vibrational energy (Hartree): 0.158863
Internal energy at 0 K (Hartree): -419.187117
Internal energy at 298.15 K (Hartree): -419.177102
Enthalpy at 298.15 K (Hartree): -419.176158
Free energy at 298.15 K (Hartree): -419.222869
Heat capacity at 298.15 K (cal/mol K): 35.705
Atomization energy at 0 K (kcal/mol): -1801.863228086
Atomization energy at 298.15 K (kcal/mol): -1812.464992641
Atomization enthalpy at 298.15 K (kcal/mol): -1823.133900659
Atomization free energy at 298.15 K (kcal/mol): -1674.426817839