Molecule SMILES: OC12C3C1C1(O)CN3C21
Rotational constants A, B, C (GHz): 3.05092, 1.77686, 1.41793
Dipole moment mu (Debye): 1.0679
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 916.0915
Zero-point vibrational energy (Hartree): 0.124396
Internal energy at 0 K (Hartree): -437.774131
Internal energy at 298.15 K (Hartree): -437.767239
Enthalpy at 298.15 K (Hartree): -437.766295
Free energy at 298.15 K (Hartree): -437.804882
Heat capacity at 298.15 K (cal/mol K): 28.71
Atomization energy at 0 K (kcal/mol): -1555.3243546211
Atomization energy at 298.15 K (kcal/mol): -1565.220171551
Atomization enthalpy at 298.15 K (kcal/mol): -1574.110091554
Atomization free energy at 298.15 K (kcal/mol): -1444.8582977701