Molecule SMILES: COC1(CCC1=O)C#N
Rotational constants A, B, C (GHz): 1.9849, 1.60937, 1.31354
Dipole moment mu (Debye): 3.0091
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1065.3919
Zero-point vibrational energy (Hartree): 0.121895
Internal energy at 0 K (Hartree): -437.886294
Internal energy at 298.15 K (Hartree): -437.877163
Enthalpy at 298.15 K (Hartree): -437.876219
Free energy at 298.15 K (Hartree): -437.920603
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1625.7076465881
Atomization energy at 298.15 K (kcal/mol): -1634.1984708671
Atomization enthalpy at 298.15 K (kcal/mol): -1643.08839087
Atomization free energy at 298.15 K (kcal/mol): -1517.4742667591