Molecule SMILES: NC(=O)NC1C2CC1O2
Rotational constants A, B, C (GHz): 4.50303, 0.92437, 0.83837
Dipole moment mu (Debye): 4.8241
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1355.2668
Zero-point vibrational energy (Hartree): 0.136308
Internal energy at 0 K (Hartree): -455.104782
Internal energy at 298.15 K (Hartree): -455.09652
Enthalpy at 298.15 K (Hartree): -455.095576
Free energy at 298.15 K (Hartree): -455.138859
Heat capacity at 298.15 K (cal/mol K): 31.153
Atomization energy at 0 K (kcal/mol): -1613.864041722
Atomization energy at 298.15 K (kcal/mol): -1623.788096557
Atomization enthalpy at 298.15 K (kcal/mol): -1633.271012565
Atomization free energy at 298.15 K (kcal/mol): -1498.491492