Molecule SMILES: OCC12CNC1C(=N)O2
Rotational constants A, B, C (GHz): 2.70683, 1.44752, 1.09768
Dipole moment mu (Debye): 2.2545
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1107.7602
Zero-point vibrational energy (Hartree): 0.136439
Internal energy at 0 K (Hartree): -455.098945
Internal energy at 298.15 K (Hartree): -455.090782
Enthalpy at 298.15 K (Hartree): -455.089837
Free energy at 298.15 K (Hartree): -455.131999
Heat capacity at 298.15 K (cal/mol K): 30.772
Atomization energy at 0 K (kcal/mol): -1610.2012716891
Atomization energy at 298.15 K (kcal/mol): -1620.187449915
Atomization enthalpy at 298.15 K (kcal/mol): -1629.669738414
Atomization free energy at 298.15 K (kcal/mol): -1494.18678026