Molecule SMILES: C1CC12CN=CN2C=O
Rotational constants A, B, C (GHz): 2.42112, 1.68031, 1.08521
Dipole moment mu (Debye): 3.7946
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1093.6595
Zero-point vibrational energy (Hartree): 0.136977
Internal energy at 0 K (Hartree): -418.026761
Internal energy at 298.15 K (Hartree): -418.018938
Enthalpy at 298.15 K (Hartree): -418.017994
Free energy at 298.15 K (Hartree): -418.059488
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1701.581014796
Atomization energy at 298.15 K (kcal/mol): -1711.781173591
Atomization enthalpy at 298.15 K (kcal/mol): -1721.264089599
Atomization free energy at 298.15 K (kcal/mol): -1585.617351596