Molecule SMILES: O=CCC12CN1CC=C2
Rotational constants A, B, C (GHz): 3.92015, 1.06637, 0.94243
Dipole moment mu (Debye): 2.5768
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1253.4137
Zero-point vibrational energy (Hartree): 0.147202
Internal energy at 0 K (Hartree): -401.934939
Internal energy at 298.15 K (Hartree): -401.926802
Enthalpy at 298.15 K (Hartree): -401.925858
Free energy at 298.15 K (Hartree): -401.96864
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1792.566054742
Atomization energy at 298.15 K (kcal/mol): -1803.4583559641
Atomization enthalpy at 298.15 K (kcal/mol): -1813.534267977
Atomization free energy at 298.15 K (kcal/mol): -1670.836211341