Molecule SMILES: C1C(CO1)CC(=O)C#N
Rotational constants A, B, C (GHz): 4.62406, 0.79954, 0.73325
Dipole moment mu (Debye): 2.4184
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1480.0906
Zero-point vibrational energy (Hartree): 0.122869
Internal energy at 0 K (Hartree): -437.877725
Internal energy at 298.15 K (Hartree): -437.868784
Enthalpy at 298.15 K (Hartree): -437.867839
Free energy at 298.15 K (Hartree): -437.913382
Heat capacity at 298.15 K (cal/mol K): 30.28
Atomization energy at 0 K (kcal/mol): -1620.3305219671
Atomization energy at 298.15 K (kcal/mol): -1628.940572956
Atomization enthalpy at 298.15 K (kcal/mol): -1637.82986545
Atomization free energy at 298.15 K (kcal/mol): -1512.94302427