Molecule SMILES: C1N2CCC3CC12CO3
Rotational constants A, B, C (GHz): 2.4828, 2.14515, 1.54966
Dipole moment mu (Debye): 2.1827
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 930.8683
Zero-point vibrational energy (Hartree): 0.174752
Internal energy at 0 K (Hartree): -403.11938
Internal energy at 298.15 K (Hartree): -403.112661
Enthalpy at 298.15 K (Hartree): -403.111717
Free energy at 298.15 K (Hartree): -403.149958
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1907.961822297
Atomization energy at 298.15 K (kcal/mol): -1921.5210367691
Atomization enthalpy at 298.15 K (kcal/mol): -1932.782940792
Atomization free energy at 298.15 K (kcal/mol): -1770.9013065171