Molecule SMILES: CCC1OC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.72071, 1.08465, 0.86943
Dipole moment mu (Debye): 5.3881
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1339.1667
Zero-point vibrational energy (Hartree): 0.121131
Internal energy at 0 K (Hartree): -437.881277
Internal energy at 298.15 K (Hartree): -437.871876
Enthalpy at 298.15 K (Hartree): -437.870931
Free energy at 298.15 K (Hartree): -437.916211
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1622.5594339351
Atomization energy at 298.15 K (kcal/mol): -1630.880830784
Atomization enthalpy at 298.15 K (kcal/mol): -1639.770123278
Atomization free energy at 298.15 K (kcal/mol): -1514.718247231