Molecule SMILES: OCC1CC1(O)C#N
Rotational constants A, B, C (GHz): 3.50778, 1.39847, 1.31223
Dipole moment mu (Debye): 3.8849
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 975.7959
Zero-point vibrational energy (Hartree): 0.117733
Internal energy at 0 K (Hartree): -399.785524
Internal energy at 298.15 K (Hartree): -399.777257
Enthalpy at 298.15 K (Hartree): -399.776313
Free energy at 298.15 K (Hartree): -399.818312
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1466.3216156061
Atomization energy at 298.15 K (kcal/mol): -1474.4654274081
Atomization enthalpy at 298.15 K (kcal/mol): -1482.762978915
Atomization free energy at 298.15 K (kcal/mol): -1366.2609129931