Molecule SMILES: O=COC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.78088, 1.08523, 1.01968
Dipole moment mu (Debye): 2.9029
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1151.5763
Zero-point vibrational energy (Hartree): 0.124165
Internal energy at 0 K (Hartree): -437.829584
Internal energy at 298.15 K (Hartree): -437.822228
Enthalpy at 298.15 K (Hartree): -437.821284
Free energy at 298.15 K (Hartree): -437.862252
Heat capacity at 298.15 K (cal/mol K): 27.659
Atomization energy at 0 K (kcal/mol): -1590.1216111981
Atomization energy at 298.15 K (kcal/mol): -1599.726263952
Atomization enthalpy at 298.15 K (kcal/mol): -1608.616183955
Atomization free energy at 298.15 K (kcal/mol): -1480.8584891001