Molecule SMILES: O=C1C2(CN2)CC11CN1
Rotational constants A, B, C (GHz): 3.40038, 1.28403, 1.08336
Dipole moment mu (Debye): 0.4453
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1130.8838
Zero-point vibrational energy (Hartree): 0.136505
Internal energy at 0 K (Hartree): -417.957094
Internal energy at 298.15 K (Hartree): -417.949075
Enthalpy at 298.15 K (Hartree): -417.948131
Free energy at 298.15 K (Hartree): -417.989953
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1657.864345293
Atomization energy at 298.15 K (kcal/mol): -1667.941512324
Atomization enthalpy at 298.15 K (kcal/mol): -1677.424428332
Atomization free energy at 298.15 K (kcal/mol): -1541.9835132811