Molecule SMILES: CCC1(O)C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.78624, 1.26805, 1.10884
Dipole moment mu (Debye): 4.3889
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1160.1454
Zero-point vibrational energy (Hartree): 0.146283
Internal energy at 0 K (Hartree): -439.074814
Internal energy at 298.15 K (Hartree): -439.065984
Enthalpy at 298.15 K (Hartree): -439.06504
Free energy at 298.15 K (Hartree): -439.108276
Heat capacity at 298.15 K (cal/mol K): 33.429
Atomization energy at 0 K (kcal/mol): -1743.663023354
Atomization energy at 298.15 K (kcal/mol): -1754.11983333
Atomization enthalpy at 298.15 K (kcal/mol): -1764.195745343
Atomization free energy at 298.15 K (kcal/mol): -1621.52718163