Molecule SMILES: O=C1NCC2CC3C2C13
Rotational constants A, B, C (GHz): 2.81622, 1.82373, 1.38222
Dipole moment mu (Debye): 4.0716
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 958.1325
Zero-point vibrational energy (Hartree): 0.151613
Internal energy at 0 K (Hartree): -401.966822
Internal energy at 298.15 K (Hartree): -401.959981
Enthalpy at 298.15 K (Hartree): -401.959037
Free energy at 298.15 K (Hartree): -401.997947
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1812.572924189
Atomization energy at 298.15 K (kcal/mol): -1824.2784770751
Atomization enthalpy at 298.15 K (kcal/mol): -1834.354389088
Atomization free energy at 298.15 K (kcal/mol): -1689.226617604