Molecule SMILES: O=CC1=CC2CN2CC1
Rotational constants A, B, C (GHz): 4.00568, 1.13148, 0.94828
Dipole moment mu (Debye): 2.8175
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1221.9171
Zero-point vibrational energy (Hartree): 0.14903
Internal energy at 0 K (Hartree): -401.945286
Internal energy at 298.15 K (Hartree): -401.937603
Enthalpy at 298.15 K (Hartree): -401.936659
Free energy at 298.15 K (Hartree): -401.977643
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1799.0588903651
Atomization energy at 298.15 K (kcal/mol): -1810.2360806731
Atomization enthalpy at 298.15 K (kcal/mol): -1820.311992686
Atomization free energy at 298.15 K (kcal/mol): -1676.485674868