Molecule SMILES: O=C1CC=CC2(CN2)C1
Rotational constants A, B, C (GHz): 2.86065, 1.41017, 1.06308
Dipole moment mu (Debye): 3.176
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1137.8044
Zero-point vibrational energy (Hartree): 0.148781
Internal energy at 0 K (Hartree): -401.956414
Internal energy at 298.15 K (Hartree): -401.948627
Enthalpy at 298.15 K (Hartree): -401.947683
Free energy at 298.15 K (Hartree): -401.989033
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1806.0418105171
Atomization energy at 298.15 K (kcal/mol): -1817.153739889
Atomization enthalpy at 298.15 K (kcal/mol): -1827.229651902
Atomization free energy at 298.15 K (kcal/mol): -1683.633002378