Molecule SMILES: CC1(CCC(=O)O1)C#N
Rotational constants A, B, C (GHz): 2.612, 1.31668, 1.23667
Dipole moment mu (Debye): 4.7203
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1087.639
Zero-point vibrational energy (Hartree): 0.123969
Internal energy at 0 K (Hartree): -437.951306
Internal energy at 298.15 K (Hartree): -437.943039
Enthalpy at 298.15 K (Hartree): -437.942095
Free energy at 298.15 K (Hartree): -437.984298
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1666.5032616961
Atomization energy at 298.15 K (kcal/mol): -1675.5362537511
Atomization enthalpy at 298.15 K (kcal/mol): -1684.4261737541
Atomization free energy at 298.15 K (kcal/mol): -1557.4434525141