Molecule SMILES: O=CC1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.55578, 0.9489, 0.86288
Dipole moment mu (Debye): 2.1463
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1332.9239
Zero-point vibrational energy (Hartree): 0.147942
Internal energy at 0 K (Hartree): -401.939228
Internal energy at 298.15 K (Hartree): -401.931073
Enthalpy at 298.15 K (Hartree): -401.930129
Free energy at 298.15 K (Hartree): -401.972829
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1795.2574408431
Atomization energy at 298.15 K (kcal/mol): -1806.1384469031
Atomization enthalpy at 298.15 K (kcal/mol): -1816.214358916
Atomization free energy at 298.15 K (kcal/mol): -1673.464846542