Molecule SMILES: C1N=COC2C3NC2C13
Rotational constants A, B, C (GHz): 3.27133, 1.75935, 1.32496
Dipole moment mu (Debye): 1.604
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 947.8253
Zero-point vibrational energy (Hartree): 0.139834
Internal energy at 0 K (Hartree): -417.934453
Internal energy at 298.15 K (Hartree): -417.928009
Enthalpy at 298.15 K (Hartree): -417.927065
Free energy at 298.15 K (Hartree): -417.965337
Heat capacity at 298.15 K (cal/mol K): 26.098
Atomization energy at 0 K (kcal/mol): -1643.6569140241
Atomization energy at 298.15 K (kcal/mol): -1654.72240773
Atomization enthalpy at 298.15 K (kcal/mol): -1664.205323738
Atomization free energy at 298.15 K (kcal/mol): -1526.536751737