Molecule SMILES: O=C1CN2CCCCC12
Rotational constants A, B, C (GHz): 2.74052, 1.53481, 1.26563
Dipole moment mu (Debye): 2.6495
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1066.2166
Zero-point vibrational energy (Hartree): 0.173025
Internal energy at 0 K (Hartree): -403.151967
Internal energy at 298.15 K (Hartree): -403.144122
Enthalpy at 298.15 K (Hartree): -403.143178
Free energy at 298.15 K (Hartree): -403.184391
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1928.41045808
Atomization energy at 298.15 K (kcal/mol): -1941.263097418
Atomization enthalpy at 298.15 K (kcal/mol): -1952.525001441
Atomization free energy at 298.15 K (kcal/mol): -1792.508323914