Molecule SMILES: OC12CC1C1N=COC21
Rotational constants A, B, C (GHz): 3.48275, 1.60762, 1.39589
Dipole moment mu (Debye): 1.7227
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 927.1019
Zero-point vibrational energy (Hartree): 0.12581
Internal energy at 0 K (Hartree): -437.857362
Internal energy at 298.15 K (Hartree): -437.850492
Enthalpy at 298.15 K (Hartree): -437.849548
Free energy at 298.15 K (Hartree): -437.888378
Heat capacity at 298.15 K (cal/mol K): 27.583
Atomization energy at 0 K (kcal/mol): -1607.5525562001
Atomization energy at 298.15 K (kcal/mol): -1617.462178328
Atomization enthalpy at 298.15 K (kcal/mol): -1626.352098331
Atomization free energy at 298.15 K (kcal/mol): -1497.2527892341