Molecule SMILES: CC1=NC2C(CC2=O)O1
Rotational constants A, B, C (GHz): 3.54333, 1.32314, 1.13296
Dipole moment mu (Debye): 3.2826
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1086.5087
Zero-point vibrational energy (Hartree): 0.12395
Internal energy at 0 K (Hartree): -437.915137
Internal energy at 298.15 K (Hartree): -437.907415
Enthalpy at 298.15 K (Hartree): -437.906471
Free energy at 298.15 K (Hartree): -437.947799
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1643.8068886751
Atomization energy at 298.15 K (kcal/mol): -1653.1818731351
Atomization enthalpy at 298.15 K (kcal/mol): -1662.071793138
Atomization free energy at 298.15 K (kcal/mol): -1534.540001523