Molecule SMILES: O=CC1(OCC=C1)C#N
Rotational constants A, B, C (GHz): 2.49742, 1.50726, 1.21964
Dipole moment mu (Debye): 5.8523
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1034.8765
Zero-point vibrational energy (Hartree): 0.099203
Internal energy at 0 K (Hartree): -436.693788
Internal energy at 298.15 K (Hartree): -436.685572
Enthalpy at 298.15 K (Hartree): -436.684628
Free energy at 298.15 K (Hartree): -436.727384
Heat capacity at 298.15 K (cal/mol K): 28.847
Atomization energy at 0 K (kcal/mol): -1505.2510189481
Atomization energy at 298.15 K (kcal/mol): -1512.538908474
Atomization enthalpy at 298.15 K (kcal/mol): -1520.242836467
Atomization free energy at 298.15 K (kcal/mol): -1409.941186974