Molecule SMILES: OCC12C3N1CC2C3=O
Rotational constants A, B, C (GHz): 3.37052, 1.28585, 1.17847
Dipole moment mu (Debye): 2.1026
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1068.0896
Zero-point vibrational energy (Hartree): 0.124433
Internal energy at 0 K (Hartree): -437.824882
Internal energy at 298.15 K (Hartree): -437.817228
Enthalpy at 298.15 K (Hartree): -437.816284
Free energy at 298.15 K (Hartree): -437.857502
Heat capacity at 298.15 K (cal/mol K): 28.876
Atomization energy at 0 K (kcal/mol): -1587.17106388
Atomization energy at 298.15 K (kcal/mol): -1596.588718952
Atomization enthalpy at 298.15 K (kcal/mol): -1605.478638955
Atomization free energy at 298.15 K (kcal/mol): -1477.87782135