Molecule SMILES: CC(C1CO1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.23698, 1.00218, 0.87464
Dipole moment mu (Debye): 2.1026
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1310.7966
Zero-point vibrational energy (Hartree): 0.121719
Internal energy at 0 K (Hartree): -437.87939
Internal energy at 298.15 K (Hartree): -437.870051
Enthalpy at 298.15 K (Hartree): -437.869107
Free energy at 298.15 K (Hartree): -437.914784
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1621.3753244521
Atomization energy at 298.15 K (kcal/mol): -1629.735626859
Atomization enthalpy at 298.15 K (kcal/mol): -1638.625546862
Atomization free energy at 298.15 K (kcal/mol): -1513.822791888