Molecule SMILES: C(CNCC#N)CO
Rotational constants A, B, C (GHz): 11.25124, 0.56939, 0.55001
Dipole moment mu (Debye): 5.2593
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1901.8804
Zero-point vibrational energy (Hartree): 0.153051
Internal energy at 0 K (Hartree): -381.112354
Internal energy at 298.15 K (Hartree): -381.102719
Enthalpy at 298.15 K (Hartree): -381.101775
Free energy at 298.15 K (Hartree): -381.147894
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1658.796823667
Atomization energy at 298.15 K (kcal/mol): -1668.747861389
Atomization enthalpy at 298.15 K (kcal/mol): -1678.824400911
Atomization free energy at 298.15 K (kcal/mol): -1540.354499917