Molecule SMILES: O=CN1CCN2CC1C2
Rotational constants A, B, C (GHz): 3.50807, 1.32016, 1.13666
Dipole moment mu (Debye): 2.953
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1103.0729
Zero-point vibrational energy (Hartree): 0.162544
Internal energy at 0 K (Hartree): -419.196473
Internal energy at 298.15 K (Hartree): -419.188987
Enthalpy at 298.15 K (Hartree): -419.188043
Free energy at 298.15 K (Hartree): -419.228876
Heat capacity at 298.15 K (cal/mol K): 29.138
Atomization energy at 0 K (kcal/mol): -1807.7342022901
Atomization energy at 298.15 K (kcal/mol): -1819.922937106
Atomization enthalpy at 298.15 K (kcal/mol): -1830.591845124
Atomization free energy at 298.15 K (kcal/mol): -1678.1962644021