Molecule SMILES: CC1(CN(C1)C=O)C#N
Rotational constants A, B, C (GHz): 3.47292, 0.96702, 0.8948
Dipole moment mu (Debye): 3.7859
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1320.5552
Zero-point vibrational energy (Hartree): 0.135374
Internal energy at 0 K (Hartree): -418.031757
Internal energy at 298.15 K (Hartree): -418.02266
Enthalpy at 298.15 K (Hartree): -418.021716
Free energy at 298.15 K (Hartree): -418.066812
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1704.7160497601
Atomization energy at 298.15 K (kcal/mol): -1714.116762089
Atomization enthalpy at 298.15 K (kcal/mol): -1723.599678097
Atomization free energy at 298.15 K (kcal/mol): -1590.2132275121