Molecule SMILES: CC1(O)C2NC(=O)C12N
Rotational constants A, B, C (GHz): 2.48858, 1.55685, 1.28721
Dipole moment mu (Debye): 4.3578
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1034.7163
Zero-point vibrational energy (Hartree): 0.134296
Internal energy at 0 K (Hartree): -455.123587
Internal energy at 298.15 K (Hartree): -455.114389
Enthalpy at 298.15 K (Hartree): -455.113444
Free energy at 298.15 K (Hartree): -455.156952
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -1625.664348467
Atomization energy at 298.15 K (kcal/mol): -1635.0010548781
Atomization enthalpy at 298.15 K (kcal/mol): -1644.4833433771
Atomization free energy at 298.15 K (kcal/mol): -1509.845012337