Molecule SMILES: NC(=O)C12OC3C1NC23
Rotational constants A, B, C (GHz): 3.22436, 1.60727, 1.22275
Dipole moment mu (Debye): 3.5766
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 981.633
Zero-point vibrational energy (Hartree): 0.112251
Internal energy at 0 K (Hartree): -453.851527
Internal energy at 298.15 K (Hartree): -453.843937
Enthalpy at 298.15 K (Hartree): -453.842993
Free energy at 298.15 K (Hartree): -453.88458
Heat capacity at 298.15 K (cal/mol K): 28.677
Atomization energy at 0 K (kcal/mol): -1455.286869841
Atomization energy at 298.15 K (kcal/mol): -1463.855505236
Atomization enthalpy at 298.15 K (kcal/mol): -1472.152429234
Atomization free energy at 298.15 K (kcal/mol): -1352.642712675