Molecule SMILES: CCC1(CC(=O)O1)C#N
Rotational constants A, B, C (GHz): 2.49488, 1.30861, 1.04332
Dipole moment mu (Debye): 4.0572
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2972
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1173.7154
Zero-point vibrational energy (Hartree): 0.12288
Internal energy at 0 K (Hartree): -437.929125
Internal energy at 298.15 K (Hartree): -437.920437
Enthalpy at 298.15 K (Hartree): -437.919493
Free energy at 298.15 K (Hartree): -437.962798
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1652.5844845671
Atomization energy at 298.15 K (kcal/mol): -1661.3532953331
Atomization enthalpy at 298.15 K (kcal/mol): -1670.243215336
Atomization free energy at 298.15 K (kcal/mol): -1543.9520090141