Molecule SMILES: OC1(CC1)C12CN1CC2
Rotational constants A, B, C (GHz): 2.99249, 1.32007, 1.28147
Dipole moment mu (Debye): 2.1372
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1107.0478
Zero-point vibrational energy (Hartree): 0.170717
Internal energy at 0 K (Hartree): -403.083145
Internal energy at 298.15 K (Hartree): -403.074674
Enthalpy at 298.15 K (Hartree): -403.07373
Free energy at 298.15 K (Hartree): -403.116205
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1885.2240336821
Atomization energy at 298.15 K (kcal/mol): -1897.6838523861
Atomization enthalpy at 298.15 K (kcal/mol): -1908.945756409
Atomization free energy at 298.15 K (kcal/mol): -1749.72099524