Molecule SMILES: O=C1C2C3C4CC(C14)N23
Rotational constants A, B, C (GHz): 3.63154, 1.8453, 1.60562
Dipole moment mu (Debye): 2.8202
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 846.3786
Zero-point vibrational energy (Hartree): 0.12802
Internal energy at 0 K (Hartree): -400.729935
Internal energy at 298.15 K (Hartree): -400.724246
Enthalpy at 298.15 K (Hartree): -400.723301
Free energy at 298.15 K (Hartree): -400.759842
Heat capacity at 298.15 K (cal/mol K): 24.27
Atomization energy at 0 K (kcal/mol): -1664.2668196201
Atomization energy at 298.15 K (kcal/mol): -1674.918157386
Atomization enthalpy at 298.15 K (kcal/mol): -1683.80744988
Atomization free energy at 298.15 K (kcal/mol): -1553.527168845