Molecule SMILES: OC(C#N)C1=CCCC1
Rotational constants A, B, C (GHz): 2.96371, 1.04401, 0.96818
Dipole moment mu (Debye): 3.6291
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1296.2678
Zero-point vibrational energy (Hartree): 0.148063
Internal energy at 0 K (Hartree): -401.970056
Internal energy at 298.15 K (Hartree): -401.961128
Enthalpy at 298.15 K (Hartree): -401.960184
Free energy at 298.15 K (Hartree): -402.00439
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1814.602288295
Atomization energy at 298.15 K (kcal/mol): -1824.998229898
Atomization enthalpy at 298.15 K (kcal/mol): -1835.074141911
Atomization free energy at 298.15 K (kcal/mol): -1693.269658091