Molecule SMILES: CCC12NC(C1O)C2O
Rotational constants A, B, C (GHz): 1.99112, 1.55876, 1.16787
Dipole moment mu (Debye): 2.9998
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1164.8331
Zero-point vibrational energy (Hartree): 0.170503
Internal energy at 0 K (Hartree): -440.218403
Internal energy at 298.15 K (Hartree): -440.209377
Enthalpy at 298.15 K (Hartree): -440.208432
Free energy at 298.15 K (Hartree): -440.252015
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1833.4237932411
Atomization energy at 298.15 K (kcal/mol): -1845.5347169411
Atomization enthalpy at 298.15 K (kcal/mol): -1856.795993455
Atomization free energy at 298.15 K (kcal/mol): -1698.011116095