Molecule SMILES: N#CC12OCC3C1NC23
Rotational constants A, B, C (GHz): 3.04852, 1.81363, 1.31523
Dipole moment mu (Debye): 6.1334
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 929.8006
Zero-point vibrational energy (Hartree): 0.114749
Internal energy at 0 K (Hartree): -416.741852
Internal energy at 298.15 K (Hartree): -416.73531
Enthalpy at 298.15 K (Hartree): -416.734366
Free energy at 298.15 K (Hartree): -416.772736
Heat capacity at 298.15 K (cal/mol K): 26.004
Atomization energy at 0 K (kcal/mol): -1523.140673029
Atomization energy at 298.15 K (kcal/mol): -1532.367565365
Atomization enthalpy at 298.15 K (kcal/mol): -1540.664489363
Atomization free energy at 298.15 K (kcal/mol): -1419.391472514