Molecule SMILES: OC1C2NC(C=O)C12O
Rotational constants A, B, C (GHz): 2.15162, 1.59701, 1.38512
Dipole moment mu (Debye): 3.0469
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1007.2266
Zero-point vibrational energy (Hartree): 0.122285
Internal energy at 0 K (Hartree): -474.961282
Internal energy at 298.15 K (Hartree): -474.952745
Enthalpy at 298.15 K (Hartree): -474.9518
Free energy at 298.15 K (Hartree): -474.994621
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1536.087438717
Atomization energy at 298.15 K (kcal/mol): -1544.9503758331
Atomization enthalpy at 298.15 K (kcal/mol): -1553.839668327
Atomization free energy at 298.15 K (kcal/mol): -1426.989351486