Molecule SMILES: O=CC1CC1OCC#N
Rotational constants A, B, C (GHz): 2.02962, 1.49707, 0.94283
Dipole moment mu (Debye): 5.8226
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1206.4499
Zero-point vibrational energy (Hartree): 0.122099
Internal energy at 0 K (Hartree): -437.871619
Internal energy at 298.15 K (Hartree): -437.862627
Enthalpy at 298.15 K (Hartree): -437.861683
Free energy at 298.15 K (Hartree): -437.906629
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1616.4989520131
Atomization energy at 298.15 K (kcal/mol): -1625.077000043
Atomization enthalpy at 298.15 K (kcal/mol): -1633.9669200461
Atomization free energy at 298.15 K (kcal/mol): -1508.705455993