Molecule SMILES: NC(=O)C1CC2C(O)C12
Rotational constants A, B, C (GHz): 2.95502, 1.41799, 1.14198
Dipole moment mu (Debye): 5.0496
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1092.7571
Zero-point vibrational energy (Hartree): 0.148554
Internal energy at 0 K (Hartree): -439.088285
Internal energy at 298.15 K (Hartree): -439.079974
Enthalpy at 298.15 K (Hartree): -439.07903
Free energy at 298.15 K (Hartree): -439.121588
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1752.116197093
Atomization energy at 298.15 K (kcal/mol): -1762.8986842401
Atomization enthalpy at 298.15 K (kcal/mol): -1772.974596253
Atomization free energy at 298.15 K (kcal/mol): -1629.880581438