Molecule SMILES: CC1(O)C2NC(=O)C12
Rotational constants A, B, C (GHz): 4.10657, 1.64017, 1.54095
Dipole moment mu (Debye): 4.3687
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 856.1513
Zero-point vibrational energy (Hartree): 0.117778
Internal energy at 0 K (Hartree): -399.786707
Internal energy at 298.15 K (Hartree): -399.779249
Enthalpy at 298.15 K (Hartree): -399.778305
Free energy at 298.15 K (Hartree): -399.817986
Heat capacity at 298.15 K (cal/mol K): 28.542
Atomization energy at 0 K (kcal/mol): -1467.063958753
Atomization energy at 298.15 K (kcal/mol): -1475.715425336
Atomization enthalpy at 298.15 K (kcal/mol): -1484.012976843
Atomization free energy at 298.15 K (kcal/mol): -1366.056345059