Molecule SMILES: O=CCC12CN1CCC2
Rotational constants A, B, C (GHz): 3.74961, 1.01737, 0.91028
Dipole moment mu (Debye): 2.6752
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1320.8285
Zero-point vibrational energy (Hartree): 0.171328
Internal energy at 0 K (Hartree): -403.145482
Internal energy at 298.15 K (Hartree): -403.136992
Enthalpy at 298.15 K (Hartree): -403.136047
Free energy at 298.15 K (Hartree): -403.179422
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1924.3410622151
Atomization energy at 298.15 K (kcal/mol): -1936.7889582481
Atomization enthalpy at 298.15 K (kcal/mol): -1948.050234762
Atomization free energy at 298.15 K (kcal/mol): -1789.390231693