Molecule SMILES: OC12CN3C(C13)C2C=O
Rotational constants A, B, C (GHz): 2.69214, 1.71301, 1.39453
Dipole moment mu (Debye): 1.8036
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 946.5361
Zero-point vibrational energy (Hartree): 0.123156
Internal energy at 0 K (Hartree): -437.814272
Internal energy at 298.15 K (Hartree): -437.80666
Enthalpy at 298.15 K (Hartree): -437.805716
Free energy at 298.15 K (Hartree): -437.846614
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1580.5131933901
Atomization energy at 298.15 K (kcal/mol): -1589.9572038401
Atomization enthalpy at 298.15 K (kcal/mol): -1598.847123843
Atomization free energy at 298.15 K (kcal/mol): -1471.045503358