Molecule SMILES: CC(C#N)C1NC1CO
Rotational constants A, B, C (GHz): 2.61757, 0.97522, 0.79809
Dipole moment mu (Debye): 4.0409
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1455.2579
Zero-point vibrational energy (Hartree): 0.158891
Internal energy at 0 K (Hartree): -419.191557
Internal energy at 298.15 K (Hartree): -419.181769
Enthalpy at 298.15 K (Hartree): -419.180825
Free energy at 298.15 K (Hartree): -419.227214
Heat capacity at 298.15 K (cal/mol K): 34.978
Atomization energy at 0 K (kcal/mol): -1804.649368046
Atomization energy at 298.15 K (kcal/mol): -1815.393577144
Atomization enthalpy at 298.15 K (kcal/mol): -1826.062485162
Atomization free energy at 298.15 K (kcal/mol): -1677.153344444