Molecule SMILES: OC1CC2(CN2)C11CN1
Rotational constants A, B, C (GHz): 2.46792, 1.55271, 1.14439
Dipole moment mu (Debye): 1.8516
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1110.475
Zero-point vibrational energy (Hartree): 0.159806
Internal energy at 0 K (Hartree): -419.132414
Internal energy at 298.15 K (Hartree): -419.124022
Enthalpy at 298.15 K (Hartree): -419.123078
Free energy at 298.15 K (Hartree): -419.165301
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1767.536603259
Atomization energy at 298.15 K (kcal/mol): -1779.1568149211
Atomization enthalpy at 298.15 K (kcal/mol): -1789.825722939
Atomization free energy at 298.15 K (kcal/mol): -1638.3023797271