Molecule SMILES: CC12C3COC1C(=O)N23
Rotational constants A, B, C (GHz): 2.33816, 1.96971, 1.50219
Dipole moment mu (Debye): 4.1883
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 931.5768
Zero-point vibrational energy (Hartree): 0.124677
Internal energy at 0 K (Hartree): -437.864937
Internal energy at 298.15 K (Hartree): -437.857587
Enthalpy at 298.15 K (Hartree): -437.856643
Free energy at 298.15 K (Hartree): -437.896662
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1612.3059368751
Atomization energy at 298.15 K (kcal/mol): -1621.9143546831
Atomization enthalpy at 298.15 K (kcal/mol): -1630.8042746861
Atomization free energy at 298.15 K (kcal/mol): -1502.45107379