Molecule SMILES: OC1CC(C#N)C11CO1
Rotational constants A, B, C (GHz): 2.51061, 1.38291, 1.06092
Dipole moment mu (Debye): 2.4777
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1126.6282
Zero-point vibrational energy (Hartree): 0.123489
Internal energy at 0 K (Hartree): -437.859798
Internal energy at 298.15 K (Hartree): -437.851471
Enthalpy at 298.15 K (Hartree): -437.850527
Free energy at 298.15 K (Hartree): -437.893006
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1609.0811681241
Atomization energy at 298.15 K (kcal/mol): -1618.0765096391
Atomization enthalpy at 298.15 K (kcal/mol): -1626.966429642
Atomization free energy at 298.15 K (kcal/mol): -1500.1569008861