Molecule SMILES: CN1C2COCC(=O)C12
Rotational constants A, B, C (GHz): 2.09978, 1.87841, 1.30098
Dipole moment mu (Debye): 2.6866
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1025.9978
Zero-point vibrational energy (Hartree): 0.148004
Internal energy at 0 K (Hartree): -439.059128
Internal energy at 298.15 K (Hartree): -439.051038
Enthalpy at 298.15 K (Hartree): -439.050094
Free energy at 298.15 K (Hartree): -439.091882
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1733.81991718
Atomization energy at 298.15 K (kcal/mol): -1744.741083816
Atomization enthalpy at 298.15 K (kcal/mol): -1754.816995829
Atomization free energy at 298.15 K (kcal/mol): -1611.239799084