Molecule SMILES: OC1CC(CC1O)C#N
Rotational constants A, B, C (GHz): 3.21126, 1.08654, 0.92004
Dipole moment mu (Debye): 2.9508
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1259.537
Zero-point vibrational energy (Hartree): 0.147923
Internal energy at 0 K (Hartree): -439.103182
Internal energy at 298.15 K (Hartree): -439.094177
Enthalpy at 298.15 K (Hartree): -439.093233
Free energy at 298.15 K (Hartree): -439.137373
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1761.4641986661
Atomization energy at 298.15 K (kcal/mol): -1771.8111945671
Atomization enthalpy at 298.15 K (kcal/mol): -1781.88710658
Atomization free energy at 298.15 K (kcal/mol): -1639.7858110031