Molecule SMILES: CCNC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.68576, 1.0086, 0.81134
Dipole moment mu (Debye): 3.2164
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1462.4436
Zero-point vibrational energy (Hartree): 0.158338
Internal energy at 0 K (Hartree): -419.184309
Internal energy at 298.15 K (Hartree): -419.174528
Enthalpy at 298.15 K (Hartree): -419.173584
Free energy at 298.15 K (Hartree): -419.219884
Heat capacity at 298.15 K (cal/mol K): 34.353
Atomization energy at 0 K (kcal/mol): -1800.101182814
Atomization energy at 298.15 K (kcal/mol): -1810.849784475
Atomization enthalpy at 298.15 K (kcal/mol): -1821.518692493
Atomization free energy at 298.15 K (kcal/mol): -1672.553703474