Molecule SMILES: O=C1CC2(CN3CC23)C1
Rotational constants A, B, C (GHz): 4.65274, 1.05955, 1.01331
Dipole moment mu (Debye): 1.6807
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1193.9163
Zero-point vibrational energy (Hartree): 0.147004
Internal energy at 0 K (Hartree): -401.904006
Internal energy at 298.15 K (Hartree): -401.896277
Enthalpy at 298.15 K (Hartree): -401.895333
Free energy at 298.15 K (Hartree): -401.937421
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1773.155318845
Atomization energy at 298.15 K (kcal/mol): -1784.3036437391
Atomization enthalpy at 298.15 K (kcal/mol): -1794.379555752
Atomization free energy at 298.15 K (kcal/mol): -1651.2460078701