Molecule SMILES: CCC1C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.47656, 1.41463, 1.06938
Dipole moment mu (Debye): 1.9164
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1200.6153
Zero-point vibrational energy (Hartree): 0.170469
Internal energy at 0 K (Hartree): -403.078527
Internal energy at 298.15 K (Hartree): -403.06994
Enthalpy at 298.15 K (Hartree): -403.068996
Free energy at 298.15 K (Hartree): -403.111857
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1882.3261971201
Atomization energy at 298.15 K (kcal/mol): -1894.71322478
Atomization enthalpy at 298.15 K (kcal/mol): -1905.975128803
Atomization free energy at 298.15 K (kcal/mol): -1746.992586108