Molecule SMILES: CN1CC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.9545, 1.49767, 1.21547
Dipole moment mu (Debye): 5.7594
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 973.7609
Zero-point vibrational energy (Hartree): 0.107381
Internal energy at 0 K (Hartree): -378.75469
Internal energy at 298.15 K (Hartree): -378.746831
Enthalpy at 298.15 K (Hartree): -378.745887
Free energy at 298.15 K (Hartree): -378.787407
Heat capacity at 298.15 K (cal/mol K): 26.884
Atomization energy at 0 K (kcal/mol): -1435.044684519
Atomization energy at 298.15 K (kcal/mol): -1442.555967249
Atomization enthalpy at 298.15 K (kcal/mol): -1450.260522751
Atomization free energy at 298.15 K (kcal/mol): -1341.572826406