Molecule SMILES: OC12C3CN3C3C1CC23
Rotational constants A, B, C (GHz): 2.96742, 2.00129, 1.5118
Dipole moment mu (Debye): 0.7821
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 899.8866
Zero-point vibrational energy (Hartree): 0.149751
Internal energy at 0 K (Hartree): -401.866077
Internal energy at 298.15 K (Hartree): -401.859495
Enthalpy at 298.15 K (Hartree): -401.85855
Free energy at 298.15 K (Hartree): -401.896478
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1749.354529984
Atomization energy at 298.15 K (kcal/mol): -1761.222607701
Atomization enthalpy at 298.15 K (kcal/mol): -1771.297892205
Atomization free energy at 298.15 K (kcal/mol): -1625.5539068831