Molecule SMILES: CC1NC(C)(C#N)C1=O
Rotational constants A, B, C (GHz): 2.33891, 1.26214, 1.2347
Dipole moment mu (Debye): 5.372
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1153.0193
Zero-point vibrational energy (Hartree): 0.133944
Internal energy at 0 K (Hartree): -418.018207
Internal energy at 298.15 K (Hartree): -418.00884
Enthalpy at 298.15 K (Hartree): -418.007896
Free energy at 298.15 K (Hartree): -418.052453
Heat capacity at 298.15 K (cal/mol K): 33.671
Atomization energy at 0 K (kcal/mol): -1696.2133028101
Atomization energy at 298.15 K (kcal/mol): -1705.4445877091
Atomization enthalpy at 298.15 K (kcal/mol): -1714.927503717
Atomization free energy at 298.15 K (kcal/mol): -1581.2028257811