Molecule SMILES: CC12NC1C1OC1C2O
Rotational constants A, B, C (GHz): 2.57672, 1.82812, 1.39363
Dipole moment mu (Debye): 3.6514
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 973.574
Zero-point vibrational energy (Hartree): 0.148201
Internal energy at 0 K (Hartree): -439.040093
Internal energy at 298.15 K (Hartree): -439.032366
Enthalpy at 298.15 K (Hartree): -439.031422
Free energy at 298.15 K (Hartree): -439.071861
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1721.8752833651
Atomization energy at 298.15 K (kcal/mol): -1733.0242357681
Atomization enthalpy at 298.15 K (kcal/mol): -1743.100147781
Atomization free energy at 298.15 K (kcal/mol): -1598.676441395