Molecule SMILES: OCC12C3NC(C13)C2=O
Rotational constants A, B, C (GHz): 2.67143, 1.58707, 1.23453
Dipole moment mu (Debye): 3.6923
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1021.66
Zero-point vibrational energy (Hartree): 0.124504
Internal energy at 0 K (Hartree): -437.815497
Internal energy at 298.15 K (Hartree): -437.80771
Enthalpy at 298.15 K (Hartree): -437.806766
Free energy at 298.15 K (Hartree): -437.848824
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1581.281891915
Atomization energy at 298.15 K (kcal/mol): -1590.6160882901
Atomization enthalpy at 298.15 K (kcal/mol): -1599.506008293
Atomization free energy at 298.15 K (kcal/mol): -1472.432298248