Molecule SMILES: CC1NC11C2OC2C1=O
Rotational constants A, B, C (GHz): 2.65054, 1.55853, 1.15556
Dipole moment mu (Debye): 1.5178
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1066.5789
Zero-point vibrational energy (Hartree): 0.122909
Internal energy at 0 K (Hartree): -437.826882
Internal energy at 298.15 K (Hartree): -437.818831
Enthalpy at 298.15 K (Hartree): -437.817887
Free energy at 298.15 K (Hartree): -437.859643
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1588.4260818801
Atomization energy at 298.15 K (kcal/mol): -1597.594615879
Atomization enthalpy at 298.15 K (kcal/mol): -1606.484535882
Atomization free energy at 298.15 K (kcal/mol): -1479.221318119