Molecule SMILES: CC(C#N)C1CN1C=O
Rotational constants A, B, C (GHz): 2.18667, 1.36243, 1.15997
Dipole moment mu (Debye): 6.0604
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1147.871
Zero-point vibrational energy (Hartree): 0.134677
Internal energy at 0 K (Hartree): -418.01133
Internal energy at 298.15 K (Hartree): -418.002106
Enthalpy at 298.15 K (Hartree): -418.001161
Free energy at 298.15 K (Hartree): -418.045871
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1691.897923417
Atomization energy at 298.15 K (kcal/mol): -1701.2189421031
Atomization enthalpy at 298.15 K (kcal/mol): -1710.701230602
Atomization free energy at 298.15 K (kcal/mol): -1577.072561543