Molecule SMILES: N#CC12C3CN1CC2O3
Rotational constants A, B, C (GHz): 3.03514, 1.54259, 1.52825
Dipole moment mu (Debye): 3.4241
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 923.4882
Zero-point vibrational energy (Hartree): 0.114311
Internal energy at 0 K (Hartree): -416.739898
Internal energy at 298.15 K (Hartree): -416.733289
Enthalpy at 298.15 K (Hartree): -416.732345
Free energy at 298.15 K (Hartree): -416.770899
Heat capacity at 298.15 K (cal/mol K): 26.022
Atomization energy at 0 K (kcal/mol): -1521.914520443
Atomization energy at 298.15 K (kcal/mol): -1531.0993696761
Atomization enthalpy at 298.15 K (kcal/mol): -1539.396293674
Atomization free energy at 298.15 K (kcal/mol): -1418.238738481