Molecule SMILES: O=CC1NC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.37654, 1.54646, 1.11825
Dipole moment mu (Debye): 3.2234
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1058.2237
Zero-point vibrational energy (Hartree): 0.099135
Internal energy at 0 K (Hartree): -473.813676
Internal energy at 298.15 K (Hartree): -473.80561
Enthalpy at 298.15 K (Hartree): -473.804666
Free energy at 298.15 K (Hartree): -473.846865
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1443.805965177
Atomization energy at 298.15 K (kcal/mol): -1451.187353544
Atomization enthalpy at 298.15 K (kcal/mol): -1458.891281537
Atomization free energy at 298.15 K (kcal/mol): -1347.984713368