Molecule SMILES: CNC(C#N)C1(C)CO1
Rotational constants A, B, C (GHz): 2.18038, 1.43174, 1.0087
Dipole moment mu (Debye): 3.2569
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1236.0773
Zero-point vibrational energy (Hartree): 0.157699
Internal energy at 0 K (Hartree): -419.189164
Internal energy at 298.15 K (Hartree): -419.179306
Enthalpy at 298.15 K (Hartree): -419.178361
Free energy at 298.15 K (Hartree): -419.224066
Heat capacity at 298.15 K (cal/mol K): 35.412
Atomization energy at 0 K (kcal/mol): -1803.147739009
Atomization energy at 298.15 K (kcal/mol): -1813.848022477
Atomization enthalpy at 298.15 K (kcal/mol): -1824.516302986
Atomization free energy at 298.15 K (kcal/mol): -1675.177946112