Molecule SMILES: CC12CN1C(CO)C2O
Rotational constants A, B, C (GHz): 2.71474, 1.27542, 1.02915
Dipole moment mu (Debye): 3.6141
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1223.4531
Zero-point vibrational energy (Hartree): 0.169748
Internal energy at 0 K (Hartree): -440.231685
Internal energy at 298.15 K (Hartree): -440.222174
Enthalpy at 298.15 K (Hartree): -440.221229
Free energy at 298.15 K (Hartree): -440.265799
Heat capacity at 298.15 K (cal/mol K): 35.545
Atomization energy at 0 K (kcal/mol): -1841.7583677791
Atomization energy at 298.15 K (kcal/mol): -1853.5649496141
Atomization enthalpy at 298.15 K (kcal/mol): -1864.826226128
Atomization free energy at 298.15 K (kcal/mol): -1706.6607001511