Molecule SMILES: CC1C(O)C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.37056, 1.68337, 1.36092
Dipole moment mu (Debye): 4.1923
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1011.717
Zero-point vibrational energy (Hartree): 0.147799
Internal energy at 0 K (Hartree): -439.089122
Internal energy at 298.15 K (Hartree): -439.080651
Enthalpy at 298.15 K (Hartree): -439.079706
Free energy at 298.15 K (Hartree): -439.12223
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1752.641422126
Atomization energy at 298.15 K (kcal/mol): -1763.323507833
Atomization enthalpy at 298.15 K (kcal/mol): -1773.398792337
Atomization free energy at 298.15 K (kcal/mol): -1630.283442216