Molecule SMILES: O=CC(=O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 2.84705, 1.43158, 1.11226
Dipole moment mu (Debye): 0.5787
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.1051
HOMO-LUMO gap (Hartree): 0.1257
Electronic spatial extent r2 (Bohr^2): 1081.2505
Zero-point vibrational energy (Hartree): 0.123605
Internal energy at 0 K (Hartree): -437.811672
Internal energy at 298.15 K (Hartree): -437.803726
Enthalpy at 298.15 K (Hartree): -437.802782
Free energy at 298.15 K (Hartree): -437.845223
Heat capacity at 298.15 K (cal/mol K): 28.761
Atomization energy at 0 K (kcal/mol): -1578.8816699901
Atomization energy at 298.15 K (kcal/mol): -1588.116092434
Atomization enthalpy at 298.15 K (kcal/mol): -1597.006012437
Atomization free energy at 298.15 K (kcal/mol): -1470.172638339