Molecule SMILES: CCC1(OC1CO)C#N
Rotational constants A, B, C (GHz): 2.58618, 1.04576, 0.84275
Dipole moment mu (Debye): 3.5519
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1393.0439
Zero-point vibrational energy (Hartree): 0.145279
Internal energy at 0 K (Hartree): -439.072862
Internal energy at 298.15 K (Hartree): -439.062944
Enthalpy at 298.15 K (Hartree): -439.061999
Free energy at 298.15 K (Hartree): -439.108423
Heat capacity at 298.15 K (cal/mol K): 34.934
Atomization energy at 0 K (kcal/mol): -1742.4381257861
Atomization energy at 298.15 K (kcal/mol): -1752.21220597
Atomization enthalpy at 298.15 K (kcal/mol): -1762.287490474
Atomization free energy at 298.15 K (kcal/mol): -1621.619425453