Molecule SMILES: CC1CC2=C(O1)C=CN2
Rotational constants A, B, C (GHz): 4.41332, 1.26167, 1.02342
Dipole moment mu (Debye): 2.771
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.1741
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1162.7619
Zero-point vibrational energy (Hartree): 0.149906
Internal energy at 0 K (Hartree): -401.979703
Internal energy at 298.15 K (Hartree): -401.971948
Enthalpy at 298.15 K (Hartree): -401.971004
Free energy at 298.15 K (Hartree): -402.012002
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1820.655867618
Atomization energy at 298.15 K (kcal/mol): -1831.7878772781
Atomization enthalpy at 298.15 K (kcal/mol): -1841.863789291
Atomization free energy at 298.15 K (kcal/mol): -1698.0462565991